2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid

C13H18N2O3S2 — CID 107457208

IUPAC2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1(C)CCN(C(=O)Nc2sccc2C(=O)O)CCS1
InChIInChI=1S/C13H18N2O3S2/c1-13(2)4-5-15(6-8-20-13)12(18)14-10-9(11(16)17)3-7-19-10/h3,7H,4-6,8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKWNUQZWMXHNQMW-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.20
Rot. Bonds2

About 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid

2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 107457208) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID107457208
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1(C)CCN(C(=O)Nc2sccc2C(=O)O)CCS1
InChIInChI=1S/C13H18N2O3S2/c1-13(2)4-5-15(6-8-20-13)12(18)14-10-9(11(16)17)3-7-19-10/h3,7H,4-6,8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKWNUQZWMXHNQMW-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxy-3-methylazetidine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 107223804
2-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 102744842
2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63627404
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341
5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 107457256
N-[4-(1-hydroxyethyl)phenyl]-7,7-dimethyl-1,4-thiazepane-4-carboxamide
CID 107458389
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 66475692
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)thiophene-3-carboxylic acid
CID 115560759
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 112626687
2-(cyclopropanecarbonylamino)thiophene-3-carboxylic acid
CID 16774057
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 114490360
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 107457208) is 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid is CC1(C)CCN(C(=O)Nc2sccc2C(=O)O)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is KWNUQZWMXHNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-13(2)4-5-15(6-8-20-13)12(18)14-10-9(11(16)17)3-7-19-10/h3,7H,4-6,8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid?
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 107457208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).