2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

C16H11N3O2S2 — CID 3374252

IUPAC2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C16H11N3O2S2/c20-15(17-9-10-3-2-7-22-10)11-4-1-6-19-14(11)18-12-5-8-23-13(12)16(19)21/h1-8H,9H2,(H,17,20)
InChIKeySMBNBDUVIZWQKC-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.90
Rot. Bonds3

About 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide

2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (PubChem CID 3374252) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
PubChem CID3374252
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
SMILESO=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12
InChIInChI=1S/C16H11N3O2S2/c20-15(17-9-10-3-2-7-22-10)11-4-1-6-19-14(11)18-12-5-8-23-13(12)16(19)21/h1-8H,9H2,(H,17,20)
InChIKeySMBNBDUVIZWQKC-UHFFFAOYSA-N
XLogP2.90
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide with MolForge

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Related Compounds

12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 5092910
N-benzyl-N-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
CID 5152608
N-[(4-fluorophenyl)methyl]-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]pyrido[1,2-a]pyrimidine-9-carboxamide
CID 44783049
10-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
CID 4178688
2-chloro-11-oxo-N-(pyridin-2-ylmethyl)pyrido[2,1-b]quinazoline-6-carboxamide
CID 3590750
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
5-bromo-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134794015
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4243646
N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 46857821
10-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
CID 15994215
2-(sulfanylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 143453857
3-(thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 3237026

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The IUPAC name of 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide (CID 3374252) is 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide.
What is the SMILES notation for 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The canonical SMILES for 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is O=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12.
What is the InChIKey of 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
The InChIKey is SMBNBDUVIZWQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c20-15(17-9-10-3-2-7-22-10)11-4-1-6-19-14(11)18-12-5-8-23-13(12)16(19)21/h1-8H,9H2,(H,17,20).
What are the key properties of 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide?
2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide is sourced from PubChem (CID 3374252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).