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

C16H17N3O2S — CID 2164985

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2
InChIInChI=1S/C16H17N3O2S/c17-14(20)13-11-6-2-1-3-7-12(11)22-16(13)19-15(21)10-5-4-8-18-9-10/h4-5,8-9H,1-3,6-7H2,(H2,17,20)(H,19,21)
InChIKeyDVUIVSPGQHYXMZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.76
Rot. Bonds3

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

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide (PubChem CID 2164985) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
PubChem CID2164985
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2
InChIInChI=1S/C16H17N3O2S/c17-14(20)13-11-6-2-1-3-7-12(11)22-16(13)19-15(21)10-5-4-8-18-9-10/h4-5,8-9H,1-3,6-7H2,(H2,17,20)(H,19,21)
InChIKeyDVUIVSPGQHYXMZ-UHFFFAOYSA-N
XLogP2.76
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide (CID 2164985) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide?
The InChIKey is DVUIVSPGQHYXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-14(20)13-11-6-2-1-3-7-12(11)22-16(13)19-15(21)10-5-4-8-18-9-10/h4-5,8-9H,1-3,6-7H2,(H2,17,20)(H,19,21).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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)pyridine-3-carboxamide is sourced from PubChem (CID 2164985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).