(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

C29H27ClN2O8S — CID 69312910

IUPAC(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
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)nc3sc4c(c23)CC[C@H](C(=O)O)C4[C@H]2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C29H27ClN2O8S/c1-29(2)12-40-27(36)22(29)21-16(26(34)35)9-8-15-20-19(13-4-6-14(38-3)7-5-13)23(30)17(31-25(20)41-24(15)21)10-32-18(33)11-39-28(32)37/h4-7,16,21-22H,8-12H2,1-3H3,(H,34,35)/t16-,21?,22-/m0/s1
InChIKeyFBQPGUVQRYBPTP-URJRECBDSA-N
MW599.06 g/mol
LogP5.03
Rot. Bonds6

About (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

(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 (PubChem CID 69312910) has the molecular formula C29H27ClN2O8S and a molecular weight of 599.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69312910
Molecular FormulaC29H27ClN2O8S
Molecular Weight599.06 g/mol
Exact Mass598.12
IUPAC Name(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
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)nc3sc4c(c23)CC[C@H](C(=O)O)C4[C@H]2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C29H27ClN2O8S/c1-29(2)12-40-27(36)22(29)21-16(26(34)35)9-8-15-20-19(13-4-6-14(38-3)7-5-13)23(30)17(31-25(20)41-24(15)21)10-32-18(33)11-39-28(32)37/h4-7,16,21-22H,8-12H2,1-3H3,(H,34,35)/t16-,21?,22-/m0/s1
InChIKeyFBQPGUVQRYBPTP-URJRECBDSA-N
XLogP5.03
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2c(Cl)c(CN3C(=O)COC3=O)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-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?
The InChIKey is FBQPGUVQRYBPTP-URJRECBDSA-N. The full InChI is InChI=1S/C29H27ClN2O8S/c1-29(2)12-40-27(36)22(29)21-16(26(34)35)9-8-15-20-19(13-4-6-14(38-3)7-5-13)23(30)17(31-25(20)41-24(15)21)10-32-18(33)11-39-28(32)37/h4-7,16,21-22H,8-12H2,1-3H3,(H,34,35)/t16-,21?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.06 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69312910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).