2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid

C19H18ClNO4S2 — CID 87623237

IUPAC2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(OC)c1[C@@H]1S[C@@H](CC(=O)O)C(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClNO4S2/c1-24-13-4-3-5-14(25-2)17(13)18-11-8-10(20)6-7-12(11)21-19(26)15(27-18)9-16(22)23/h3-8,15,18H,9H2,1-2H3,(H,21,26)(H,22,23)/t15-,18+/m0/s1
InChIKeySGQPZMDOQRRGOT-MAUKXSAKSA-N
MW423.94 g/mol
LogP4.78
Rot. Bonds5

About 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid

2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 87623237) has the molecular formula C19H18ClNO4S2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID87623237
Molecular FormulaC19H18ClNO4S2
Molecular Weight423.94 g/mol
Exact Mass423.04
IUPAC Name2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
SMILESCOc1cccc(OC)c1[C@@H]1S[C@@H](CC(=O)O)C(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClNO4S2/c1-24-13-4-3-5-14(25-2)17(13)18-11-8-10(20)6-7-12(11)21-19(26)15(27-18)9-16(22)23/h3-8,15,18H,9H2,1-2H3,(H,21,26)(H,22,23)/t15-,18+/m0/s1
InChIKeySGQPZMDOQRRGOT-MAUKXSAKSA-N
XLogP4.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid (CID 87623237) is 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is COc1cccc(OC)c1[C@@H]1S[C@@H](CC(=O)O)C(=S)Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is SGQPZMDOQRRGOT-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H18ClNO4S2/c1-24-13-4-3-5-14(25-2)17(13)18-11-8-10(20)6-7-12(11)21-19(26)15(27-18)9-16(22)23/h3-8,15,18H,9H2,1-2H3,(H,21,26)(H,22,23)/t15-,18+/m0/s1.
What are the key properties of 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid?
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 423.94 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 87623237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).