N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

C17H16N4O2S2 — CID 17335837

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc3nsnc3c2)sc2c1CCCCC2
InChIInChI=1S/C17H16N4O2S2/c18-15(22)14-10-4-2-1-3-5-13(10)24-17(14)19-16(23)9-6-7-11-12(8-9)21-25-20-11/h6-8H,1-5H2,(H2,18,22)(H,19,23)
InChIKeyZHYXULLFGMPTMY-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.37
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17335837) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17335837
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc3nsnc3c2)sc2c1CCCCC2
InChIInChI=1S/C17H16N4O2S2/c18-15(22)14-10-4-2-1-3-5-13(10)24-17(14)19-16(23)9-6-7-11-12(8-9)21-25-20-11/h6-8H,1-5H2,(H2,18,22)(H,19,23)
InChIKeyZHYXULLFGMPTMY-UHFFFAOYSA-N
XLogP3.37
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274886
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 55334194

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (CID 17335837) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is NC(=O)c1c(NC(=O)c2ccc3nsnc3c2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZHYXULLFGMPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c18-15(22)14-10-4-2-1-3-5-13(10)24-17(14)19-16(23)9-6-7-11-12(8-9)21-25-20-11/h6-8H,1-5H2,(H2,18,22)(H,19,23).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 372.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17335837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).