(7S)-3-chloro-2-(chloromethyl)-8-[(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 69317176

IUPAC(7S)-3-chloro-2-(chloromethyl)-8-[(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)CC[C@H](C(=O)O)C4[C@H]2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)20(26)19-15(24(30)31)9-8-14-18-17(12-4-6-13(33-3)7-5-12)21(28)16(10-27)29-23(18)35-22(14)19/h4-7,15,19-20H,8-11H2,1-3H3,(H,30,31)/t15-,19?,20-/m0/s1
InChIKeyVXDPXUVRFCAJKD-VBSNWNEZSA-N
MW534.46 g/mol
LogP6.29
Rot. Bonds5

About (7S)-3-chloro-2-(chloromethyl)-8-[(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)-8-[(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 69317176) has the molecular formula C26H25Cl2NO5S and a molecular weight of 534.46 g/mol. Its IUPAC name is (7S)-3-chloro-2-(chloromethyl)-8-[(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)-8-[(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 CID69317176
Molecular FormulaC26H25Cl2NO5S
Molecular Weight534.46 g/mol
Exact Mass533.08
IUPAC Name(7S)-3-chloro-2-(chloromethyl)-8-[(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)CC[C@H](C(=O)O)C4[C@H]2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)20(26)19-15(24(30)31)9-8-14-18-17(12-4-6-13(33-3)7-5-12)21(28)16(10-27)29-23(18)35-22(14)19/h4-7,15,19-20H,8-11H2,1-3H3,(H,30,31)/t15-,19?,20-/m0/s1
InChIKeyVXDPXUVRFCAJKD-VBSNWNEZSA-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'}

Analyze (7S)-3-chloro-2-(chloromethyl)-8-[(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 with MolForge

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Related Compounds

3-Chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)[1]benzothieno[2,3-b]pyridine-7-carboxylic acid
CID 22048186
3-Chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 59744314
Ethyl 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
CID 59744316
Ethyl 3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
CID 59744322
3-Chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 59744328
Ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
CID 59744329
(7S)-3-chloro-8-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 69312910
(7S)-3-chloro-5-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 69312912
(7S)-3-chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 69315231
3-Chloro-2-(chloromethyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
CID 69315588
(7S)-3-Chloro-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)[1]benzothieno[2,3-b]pyridine-7-carboxylic acid
CID 69316000
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-chloro-2-(chloromethyl)-8-[(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)-8-[(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 69317176) is (7S)-3-chloro-2-(chloromethyl)-8-[(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)-8-[(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)-8-[(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)CC[C@H](C(=O)O)C4[C@H]2C(=O)OCC2(C)C)cc1.
What is the InChIKey of (7S)-3-chloro-2-(chloromethyl)-8-[(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 VXDPXUVRFCAJKD-VBSNWNEZSA-N. The full InChI is InChI=1S/C26H25Cl2NO5S/c1-26(2)11-34-25(32)20(26)19-15(24(30)31)9-8-14-18-17(12-4-6-13(33-3)7-5-12)21(28)16(10-27)29-23(18)35-22(14)19/h4-7,15,19-20H,8-11H2,1-3H3,(H,30,31)/t15-,19?,20-/m0/s1.
What are the key properties of (7S)-3-chloro-2-(chloromethyl)-8-[(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)-8-[(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)-8-[(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 69317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).