2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C14H17N3O4S3 — CID 95213025

IUPAC2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H](c1cncs1)N(C)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C14H17N3O4S3/c1-8(10-5-16-7-22-10)17(2)24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h5,7-8,15H,3-4,6H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyDHCVOTAZQWFAKL-QMMMGPOBSA-N
MW387.51 g/mol
LogP1.93
Rot. Bonds5

About 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 95213025) has the molecular formula C14H17N3O4S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID95213025
Molecular FormulaC14H17N3O4S3
Molecular Weight387.51 g/mol
Exact Mass387.04
IUPAC Name2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H](c1cncs1)N(C)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C14H17N3O4S3/c1-8(10-5-16-7-22-10)17(2)24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h5,7-8,15H,3-4,6H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyDHCVOTAZQWFAKL-QMMMGPOBSA-N
XLogP1.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 95213025) is 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is C[C@@H](c1cncs1)N(C)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2.
What is the InChIKey of 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is DHCVOTAZQWFAKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N3O4S3/c1-8(10-5-16-7-22-10)17(2)24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h5,7-8,15H,3-4,6H2,1-2H3,(H,18,19)/t8-/m0/s1.
What are the key properties of 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 387.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1S)-1-(1,3-thiazol-5-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95213025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).