1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol

C104H105ClN4O29S3 — CID 160693165

IUPAC1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol
SMILESCC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2ccc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=C(Cl)c1cc2ccccc2s1.OC[C@H]1OC(n2ccc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H29NO8S.C21H25NO7.C14H17NO5.C9H5ClOS/c2*1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-17-18(26-12(2)23)19(27-13(3)24)20(28-14(4)25)21(29-17)22-11-10-15-8-6-7-9-16(15)22;16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h2*6-15,23,27-30H,5H2,1-4H3;6-11,17-21H,5H2,1-4H3;1-6,10-14,16-19H,7H2;1-5H/t2*23-,27-,28+,29-,30?;17-,18-,19+,20-,21?;10-,11-,12+,13-,14?;/m1111./s1
InChIKeyRPQZQTRYKBFYKF-FFKWUCJTSA-N
MW2006.64 g/mol
LogP16.02
Rot. Bonds22

About 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol

1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol (PubChem CID 160693165) has the molecular formula C104H105ClN4O29S3 and a molecular weight of 2006.64 g/mol. Its IUPAC name is 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol.

Molecular Properties

Compound Name1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol
PubChem CID160693165
Molecular FormulaC104H105ClN4O29S3
Molecular Weight2006.64 g/mol
Exact Mass2004.57
IUPAC Name1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol
SMILESCC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2ccc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=C(Cl)c1cc2ccccc2s1.OC[C@H]1OC(n2ccc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H29NO8S.C21H25NO7.C14H17NO5.C9H5ClOS/c2*1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-17-18(26-12(2)23)19(27-13(3)24)20(28-14(4)25)21(29-17)22-11-10-15-8-6-7-9-16(15)22;16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h2*6-15,23,27-30H,5H2,1-4H3;6-11,17-21H,5H2,1-4H3;1-6,10-14,16-19H,7H2;1-5H/t2*23-,27-,28+,29-,30?;17-,18-,19+,20-,21?;10-,11-,12+,13-,14?;/m1111./s1
InChIKeyRPQZQTRYKBFYKF-FFKWUCJTSA-N
XLogP16.02
TPSA425.47 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.64
LogP ≤ 516.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol?
The IUPAC name of 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol (CID 160693165) is 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol.
What is the SMILES notation for 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol?
The canonical SMILES for 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol is CC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2cc(C(=O)c3cc4ccccc4s3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC[C@H]1OC(n2ccc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=C(Cl)c1cc2ccccc2s1.OC[C@H]1OC(n2ccc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol?
The InChIKey is RPQZQTRYKBFYKF-FFKWUCJTSA-N. The full InChI is InChI=1S/2C30H29NO8S.C21H25NO7.C14H17NO5.C9H5ClOS/c2*1-5-23-27(36-16(2)32)28(37-17(3)33)29(38-18(4)34)30(39-23)31-15-21(20-11-7-8-12-22(20)31)26(35)25-14-19-10-6-9-13-24(19)40-25;1-5-17-18(26-12(2)23)19(27-13(3)24)20(28-14(4)25)21(29-17)22-11-10-15-8-6-7-9-16(15)22;16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h2*6-15,23,27-30H,5H2,1-4H3;6-11,17-21H,5H2,1-4H3;1-6,10-14,16-19H,7H2;1-5H/t2*23-,27-,28+,29-,30?;17-,18-,19+,20-,21?;10-,11-,12+,13-,14?;/m1111./s1.
What are the key properties of 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol?
1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol has a molecular weight of 2006.64 g/mol, XLogP of 16.02, 22 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-2-carbonyl chloride;bis([(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-(1-benzothiophene-2-carbonyl)indol-1-yl]-2-ethyloxan-3-yl] acetate);[(2R,3R,4S,5R)-4,5-diacetyloxy-2-ethyl-6-indol-1-yloxan-3-yl] acetate;(2R,3S,4S,5R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol is sourced from PubChem (CID 160693165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).