N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H18N2O2S2 — CID 31520701

IUPACN-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1)c1cccs1
InChIInChI=1S/C20H18N2O2S2/c23-19(17-9-4-10-25-17)21-14-6-3-7-15(12-14)22-20(24)18-11-13-5-1-2-8-16(13)26-18/h3-4,6-7,9-12H,1-2,5,8H2,(H,21,23)(H,22,24)
InChIKeyZPRNEGXFBDHEQV-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.19
Rot. Bonds4

About N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 31520701) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID31520701
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC NameN-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1)c1cccs1
InChIInChI=1S/C20H18N2O2S2/c23-19(17-9-4-10-25-17)21-14-6-3-7-15(12-14)22-20(24)18-11-13-5-1-2-8-16(13)26-18/h3-4,6-7,9-12H,1-2,5,8H2,(H,21,23)(H,22,24)
InChIKeyZPRNEGXFBDHEQV-UHFFFAOYSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106912608
N'-(1-thiophen-2-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2663641
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-[3-(cyclopropylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 26993790
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 1247581
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
4,5-dimethyl-N-[3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 86917121
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236

Frequently Asked Questions

What is the IUPAC name of N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 31520701) is N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1)c1cccs1.
What is the InChIKey of N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZPRNEGXFBDHEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c23-19(17-9-4-10-25-17)21-14-6-3-7-15(12-14)22-20(24)18-11-13-5-1-2-8-16(13)26-18/h3-4,6-7,9-12H,1-2,5,8H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 31520701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).