2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide

C14H12ClN3O2S — CID 10336215

IUPAC2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1cccc(Cl)c1-2
InChIInChI=1S/C14H12ClN3O2S/c15-8-3-1-2-6-4-5-7-10(12(16)19)13(18-14(17)20)21-11(7)9(6)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20)
InChIKeyKVVXZJNJOLZQDR-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.76
Rot. Bonds2

About 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide

2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide (PubChem CID 10336215) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
PubChem CID10336215
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
SMILESNC(=O)Nc1sc2c(c1C(N)=O)CCc1cccc(Cl)c1-2
InChIInChI=1S/C14H12ClN3O2S/c15-8-3-1-2-6-4-5-7-10(12(16)19)13(18-14(17)20)21-11(7)9(6)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20)
InChIKeyKVVXZJNJOLZQDR-UHFFFAOYSA-N
XLogP2.76
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-9-methoxy-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10335967
2-(carbamoylamino)-6-methyl-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10017745
6-bromo-2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10474054
2-(carbamoylamino)-6,9-dimethoxy-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide
CID 10427786
2-(carbamoylamino)-7-(2-chlorophenyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44610387
2-(carbamoylamino)-7-[(2,6-difluorophenyl)methyl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44609457
(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124716477
2-(carbamoylamino)-6-cyclopentyl-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 53252732
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
2-(carbamoylamino)-7-(2-methylphenyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 44610229
2-(carbamoylamino)-7-(1-phenylethyl)-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
CID 53252913
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide (CID 10336215) is 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide is NC(=O)Nc1sc2c(c1C(N)=O)CCc1cccc(Cl)c1-2.
What is the InChIKey of 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
The InChIKey is KVVXZJNJOLZQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-8-3-1-2-6-4-5-7-10(12(16)19)13(18-14(17)20)21-11(7)9(6)8/h1-3H,4-5H2,(H2,16,19)(H3,17,18,20).
What are the key properties of 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide?
2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide has a molecular weight of 321.79 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-9-chloro-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide is sourced from PubChem (CID 10336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).