N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H21N3O2S — CID 5262681

IUPACN-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)=NNC(=O)c1ccccc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H21N3O2S/c1-12(2)21-22-19(24)14-8-3-5-9-16(14)20-18(23)15-11-25-17-10-6-4-7-13(15)17/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyDHVLLZAIHKLVIP-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.00
Rot. Bonds4

About N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5262681) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5262681
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)=NNC(=O)c1ccccc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H21N3O2S/c1-12(2)21-22-19(24)14-8-3-5-9-16(14)20-18(23)15-11-25-17-10-6-4-7-13(15)17/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyDHVLLZAIHKLVIP-UHFFFAOYSA-N
XLogP4.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828
N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38869713
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 45429091
N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5013052
N-[(Z)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6383516
1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
CID 18871810
N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881849
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135521422
N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 1225770

Frequently Asked Questions

What is the IUPAC name of N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5262681) is N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)=NNC(=O)c1ccccc1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DHVLLZAIHKLVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)21-22-19(24)14-8-3-5-9-16(14)20-18(23)15-11-25-17-10-6-4-7-13(15)17/h3,5,8-9,11H,4,6-7,10H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5262681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).