2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

C15H17ClN4O2S — CID 129172274

IUPAC2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)NC2=CC=C(Cl)CC2)sc2c1CCNC2
InChIInChI=1S/C15H17ClN4O2S/c16-8-1-3-9(4-2-8)19-15(22)20-14-12(13(17)21)10-5-6-18-7-11(10)23-14/h1,3,18H,2,4-7H2,(H2,17,21)(H2,19,20,22)
InChIKeyNIFKYQFCBYQUPH-UHFFFAOYSA-N
MW352.85 g/mol
LogP2.41
Rot. Bonds3

About 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 129172274) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID129172274
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)NC2=CC=C(Cl)CC2)sc2c1CCNC2
InChIInChI=1S/C15H17ClN4O2S/c16-8-1-3-9(4-2-8)19-15(22)20-14-12(13(17)21)10-5-6-18-7-11(10)23-14/h1,3,18H,2,4-7H2,(H2,17,21)(H2,19,20,22)
InChIKeyNIFKYQFCBYQUPH-UHFFFAOYSA-N
XLogP2.41
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichlorophenyl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 71080269
2-(methylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 70843901
1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
CID 142107248
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
CID 118307311
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
2-[(4-fluorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 69445146
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3638419
2-(hydrazinecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450407
2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 142049270

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (CID 129172274) is 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)NC2=CC=C(Cl)CC2)sc2c1CCNC2.
What is the InChIKey of 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NIFKYQFCBYQUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c16-8-1-3-9(4-2-8)19-15(22)20-14-12(13(17)21)10-5-6-18-7-11(10)23-14/h1,3,18H,2,4-7H2,(H2,17,21)(H2,19,20,22).
What are the key properties of 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorocyclohexa-1,3-dien-1-yl)carbamoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 129172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).