(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

C26H25Cl2NO5S — CID 69317178

IUPAC(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)C([C@H]2C(=O)OCC2(C)C)C[C@H](C(=O)O)C4)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)21(26)15-8-13(24(30)31)9-17-19(15)20-18(12-4-6-14(33-3)7-5-12)22(28)16(10-27)29-23(20)35-17/h4-7,13,15,21H,8-11H2,1-3H3,(H,30,31)/t13-,15?,21-/m0/s1
InChIKeyGJKHSPZQUZYWJP-HXDPWRNGSA-N
MW534.46 g/mol
LogP6.29
Rot. Bonds5

About (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (PubChem CID 69317178) has the molecular formula C26H25Cl2NO5S and a molecular weight of 534.46 g/mol. Its IUPAC name is (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
PubChem CID69317178
Molecular FormulaC26H25Cl2NO5S
Molecular Weight534.46 g/mol
Exact Mass533.08
IUPAC Name(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)C([C@H]2C(=O)OCC2(C)C)C[C@H](C(=O)O)C4)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)21(26)15-8-13(24(30)31)9-17-19(15)20-18(12-4-6-14(33-3)7-5-12)22(28)16(10-27)29-23(20)35-17/h4-7,13,15,21H,8-11H2,1-3H3,(H,30,31)/t13-,15?,21-/m0/s1
InChIKeyGJKHSPZQUZYWJP-HXDPWRNGSA-N
XLogP6.29
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (CID 69317178) is (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is COc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)C([C@H]2C(=O)OCC2(C)C)C[C@H](C(=O)O)C4)cc1.
What is the InChIKey of (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is GJKHSPZQUZYWJP-HXDPWRNGSA-N. The full InChI is InChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)21(26)15-8-13(24(30)31)9-17-19(15)20-18(12-4-6-14(33-3)7-5-12)22(28)16(10-27)29-23(20)35-17/h4-7,13,15,21H,8-11H2,1-3H3,(H,30,31)/t13-,15?,21-/m0/s1.
What are the key properties of (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
(7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 534.46 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-chloro-2-(chloromethyl)-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 69317178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).