N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C16H13NOS2 — CID 80708496

IUPACN-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3c(s2)CCSC3)c1
InChIInChI=1S/C16H13NOS2/c1-2-11-4-3-5-13(8-11)17-16(18)15-9-12-10-19-7-6-14(12)20-15/h1,3-5,8-9H,6-7,10H2,(H,17,18)
InChIKeySFQTWELSRPGJDV-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.77
Rot. Bonds2

About N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 80708496) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID80708496
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC NameN-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3c(s2)CCSC3)c1
InChIInChI=1S/C16H13NOS2/c1-2-11-4-3-5-13(8-11)17-16(18)15-9-12-10-19-7-6-14(12)20-15/h1,3-5,8-9H,6-7,10H2,(H,17,18)
InChIKeySFQTWELSRPGJDV-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81269659
N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107575004
N-[2-(aminomethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261759
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-[2-(3-ethynylanilino)-2-oxoethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55835765
N-(2-amino-4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81269223
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 31520701
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(1H-indazol-3-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80711433
N-[(4-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80711669
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 80708496) is N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is C#Cc1cccc(NC(=O)c2cc3c(s2)CCSC3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is SFQTWELSRPGJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-2-11-4-3-5-13(8-11)17-16(18)15-9-12-10-19-7-6-14(12)20-15/h1,3-5,8-9H,6-7,10H2,(H,17,18).
What are the key properties of N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 299.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 80708496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).