N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H20ClN3O2S2 — CID 5013052

IUPACN-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=NNC(=O)c1csc2c1CCCC2)c1cccc(NC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-13(25-26-21(27)17-12-29-18-8-3-2-7-16(17)18)14-5-4-6-15(11-14)24-22(28)19-9-10-20(23)30-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,28)(H,26,27)
InChIKeyFYUFCHVBRQHLHP-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.75
Rot. Bonds5

About N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5013052) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5013052
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC NameN-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=NNC(=O)c1csc2c1CCCC2)c1cccc(NC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-13(25-26-21(27)17-12-29-18-8-3-2-7-16(17)18)14-5-4-6-15(11-14)24-22(28)19-9-10-20(23)30-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,28)(H,26,27)
InChIKeyFYUFCHVBRQHLHP-UHFFFAOYSA-N
XLogP5.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6383516
N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262681
5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 29055823
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 1225544
N-[3-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 5454915
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56509455
N-[3-[(Z)-N-[(5-chloro-2-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6011924
2,4-dichloro-N-[3-[N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 5078107
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5013052) is N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=NNC(=O)c1csc2c1CCCC2)c1cccc(NC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FYUFCHVBRQHLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-13(25-26-21(27)17-12-29-18-8-3-2-7-16(17)18)14-5-4-6-15(11-14)24-22(28)19-9-10-20(23)30-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,28)(H,26,27).
What are the key properties of N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 458.01 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5013052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).