(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide

C26H37NO5S — CID 143582526

IUPAC(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide
SMILESC/C=C1/CC(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(CC)CC)CSc2ccccc21
InChIInChI=1S/C26H37NO5S/c1-5-17(6-2)12-13-21(28)25(31)24(30)16(4)26(32)27-20-15-33-23-11-9-8-10-19(23)18(7-3)14-22(20)29/h7-13,16-17,20-21,24-25,28,30-31H,5-6,14-15H2,1-4H3,(H,27,32)/b13-12+,18-7-/t16-,20?,21-,24+,25+/m1/s1
InChIKeyBDCSWIPLKOSMJV-DAXRXTHBSA-N
MW475.65 g/mol
LogP3.35
Rot. Bonds9

About (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide

(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide (PubChem CID 143582526) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide.

Molecular Properties

Compound Name(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide
PubChem CID143582526
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide
SMILESC/C=C1/CC(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(CC)CC)CSc2ccccc21
InChIInChI=1S/C26H37NO5S/c1-5-17(6-2)12-13-21(28)25(31)24(30)16(4)26(32)27-20-15-33-23-11-9-8-10-19(23)18(7-3)14-22(20)29/h7-13,16-17,20-21,24-25,28,30-31H,5-6,14-15H2,1-4H3,(H,27,32)/b13-12+,18-7-/t16-,20?,21-,24+,25+/m1/s1
InChIKeyBDCSWIPLKOSMJV-DAXRXTHBSA-N
XLogP3.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide?
The IUPAC name of (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide (CID 143582526) is (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide.
What is the SMILES notation for (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide?
The canonical SMILES for (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide is C/C=C1/CC(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(CC)CC)CSc2ccccc21.
What is the InChIKey of (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide?
The InChIKey is BDCSWIPLKOSMJV-DAXRXTHBSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-5-17(6-2)12-13-21(28)25(31)24(30)16(4)26(32)27-20-15-33-23-11-9-8-10-19(23)18(7-3)14-22(20)29/h7-13,16-17,20-21,24-25,28,30-31H,5-6,14-15H2,1-4H3,(H,27,32)/b13-12+,18-7-/t16-,20?,21-,24+,25+/m1/s1.
What are the key properties of (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide?
(E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide has a molecular weight of 475.65 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S,5R)-8-ethyl-N-[(6Z)-6-ethylidene-4-oxo-2,3-dihydro-1-benzothiocin-3-yl]-3,4,5-trihydroxy-2-methyldec-6-enamide is sourced from PubChem (CID 143582526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).