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

C15H18N2O3S2 — CID 95568336

IUPAC(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1c(NC(=O)[C@H]2CCS(=O)(=O)C2)sc2c1CCCCC2
InChIInChI=1S/C15H18N2O3S2/c16-8-12-11-4-2-1-3-5-13(11)21-15(12)17-14(18)10-6-7-22(19,20)9-10/h10H,1-7,9H2,(H,17,18)/t10-/m0/s1
InChIKeyHVEWCJMUOYSOMX-JTQLQIEISA-N
MW338.45 g/mol
LogP2.26
Rot. Bonds2

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

(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 95568336) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID95568336
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESN#Cc1c(NC(=O)[C@H]2CCS(=O)(=O)C2)sc2c1CCCCC2
InChIInChI=1S/C15H18N2O3S2/c16-8-12-11-4-2-1-3-5-13(11)21-15(12)17-14(18)10-6-7-22(19,20)9-10/h10H,1-7,9H2,(H,17,18)/t10-/m0/s1
InChIKeyHVEWCJMUOYSOMX-JTQLQIEISA-N
XLogP2.26
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclopentane-1-carboxamide
CID 66009829
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
(3R)-N-[3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 51936953

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 95568336) is (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide is N#Cc1c(NC(=O)[C@H]2CCS(=O)(=O)C2)sc2c1CCCCC2.
What is the InChIKey of (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HVEWCJMUOYSOMX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3S2/c16-8-12-11-4-2-1-3-5-13(11)21-15(12)17-14(18)10-6-7-22(19,20)9-10/h10H,1-7,9H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide?
(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 95568336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).