ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate

C30H29Cl2N5O5S2 — CID 169261622

IUPACethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1Cl
InChIInChI=1S/C30H29Cl2N5O5S2/c1-4-21-16-37(44(39,40)25-12-20(31)14-33-30(25)42-21)15-19-11-18(10-17-8-9-43-29(17)19)23(13-26(38)41-5-2)22-6-7-24-28(27(22)32)34-35-36(24)3/h6-12,14,21,23H,4-5,13,15-16H2,1-3H3/t21-,23?/m1/s1
InChIKeyQZXMFRGBZRKUSC-FKHAVUOCSA-N
MW674.63 g/mol
LogP6.33
Rot. Bonds8

About ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 169261622) has the molecular formula C30H29Cl2N5O5S2 and a molecular weight of 674.63 g/mol. Its IUPAC name is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate
PubChem CID169261622
Molecular FormulaC30H29Cl2N5O5S2
Molecular Weight674.63 g/mol
Exact Mass673.10
IUPAC Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1Cl
InChIInChI=1S/C30H29Cl2N5O5S2/c1-4-21-16-37(44(39,40)25-12-20(31)14-33-30(25)42-21)15-19-11-18(10-17-8-9-43-29(17)19)23(13-26(38)41-5-2)22-6-7-24-28(27(22)32)34-35-36(24)3/h6-12,14,21,23H,4-5,13,15-16H2,1-3H3/t21-,23?/m1/s1
InChIKeyQZXMFRGBZRKUSC-FKHAVUOCSA-N
XLogP6.33
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate (CID 169261622) is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc(CN2C[C@@H](CC)Oc3ncc(Cl)cc3S2(=O)=O)c2sccc2c1)c1ccc2c(nnn2C)c1Cl.
What is the InChIKey of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is QZXMFRGBZRKUSC-FKHAVUOCSA-N. The full InChI is InChI=1S/C30H29Cl2N5O5S2/c1-4-21-16-37(44(39,40)25-12-20(31)14-33-30(25)42-21)15-19-11-18(10-17-8-9-43-29(17)19)23(13-26(38)41-5-2)22-6-7-24-28(27(22)32)34-35-36(24)3/h6-12,14,21,23H,4-5,13,15-16H2,1-3H3/t21-,23?/m1/s1.
What are the key properties of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 674.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(4-chloro-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).