ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate

C32H34ClN5O3S — CID 169261577

IUPACethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3C[C@H](CC)C2)c2sccc2c1)c1ccc2c(nnn2C)c1Cl
InChIInChI=1S/C32H34ClN5O3S/c1-4-19-12-20-6-9-28(39)34-26(20)18-38(16-19)17-23-14-22(13-21-10-11-42-32(21)23)25(15-29(40)41-5-2)24-7-8-27-31(30(24)33)35-36-37(27)3/h6-11,13-14,19,25H,4-5,12,15-18H2,1-3H3,(H,34,39)/t19-,25-/m0/s1
InChIKeyNUYRMMWHYABCEO-DFBJGRDBSA-N
MW604.18 g/mol
LogP6.19
Rot. Bonds8

About ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate

ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate (PubChem CID 169261577) has the molecular formula C32H34ClN5O3S and a molecular weight of 604.18 g/mol. Its IUPAC name is ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate
PubChem CID169261577
Molecular FormulaC32H34ClN5O3S
Molecular Weight604.18 g/mol
Exact Mass603.21
IUPAC Nameethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3C[C@H](CC)C2)c2sccc2c1)c1ccc2c(nnn2C)c1Cl
InChIInChI=1S/C32H34ClN5O3S/c1-4-19-12-20-6-9-28(39)34-26(20)18-38(16-19)17-23-14-22(13-21-10-11-42-32(21)23)25(15-29(40)41-5-2)24-7-8-27-31(30(24)33)35-36-37(27)3/h6-11,13-14,19,25H,4-5,12,15-18H2,1-3H3,(H,34,39)/t19-,25-/m0/s1
InChIKeyNUYRMMWHYABCEO-DFBJGRDBSA-N
XLogP6.19
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate (CID 169261577) is ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate is CCOC(=O)C[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3C[C@H](CC)C2)c2sccc2c1)c1ccc2c(nnn2C)c1Cl.
What is the InChIKey of ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate?
The InChIKey is NUYRMMWHYABCEO-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H34ClN5O3S/c1-4-19-12-20-6-9-28(39)34-26(20)18-38(16-19)17-23-14-22(13-21-10-11-42-32(21)23)25(15-29(40)41-5-2)24-7-8-27-31(30(24)33)35-36-37(27)3/h6-11,13-14,19,25H,4-5,12,15-18H2,1-3H3,(H,34,39)/t19-,25-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate?
ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate has a molecular weight of 604.18 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[7-[[(6S)-6-ethyl-2-oxo-5,6,7,9-tetrahydro-1H-pyrido[2,3-c]azepin-8-yl]methyl]-1-benzothiophen-5-yl]propanoate is sourced from PubChem (CID 169261577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).