N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

C22H16ClN3O3S — CID 6019561

IUPACN-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H16ClN3O3S/c1-13(14-6-4-7-15(12-14)24-21(27)17-9-5-11-29-17)25-26-22(28)20-19(23)16-8-2-3-10-18(16)30-20/h2-12H,1H3,(H,24,27)(H,26,28)/b25-13-
InChIKeyBARKVMZEZKYMLQ-MXAYSNPKSA-N
MW437.91 g/mol
LogP5.55
Rot. Bonds5

About N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (PubChem CID 6019561) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
PubChem CID6019561
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC NameN-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H16ClN3O3S/c1-13(14-6-4-7-15(12-14)24-21(27)17-9-5-11-29-17)25-26-22(28)20-19(23)16-8-2-3-10-18(16)30-20/h2-12H,1H3,(H,24,27)(H,26,28)/b25-13-
InChIKeyBARKVMZEZKYMLQ-MXAYSNPKSA-N
XLogP5.55
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.55
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

3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
N-[3-(N-benzamido-C-methylcarbonimidoyl)phenyl]furan-2-carboxamide
CID 4548216
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-[3-[(E)-C-methyl-N-[(3-methylbenzoyl)amino]carbonimidoyl]phenyl]furan-2-carboxamide
CID 5434357
methyl N-[1-[3-(furan-2-carbonylamino)phenyl]ethylideneamino]carbamate
CID 3713909
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
N-[3-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 7308931
N,N'-bis[1-[3-(furan-2-carbonylamino)phenyl]ethylideneamino]pentanediamide
CID 3545367
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
N-[3-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]furan-2-carboxamide
CID 4999715
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (CID 6019561) is N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The InChIKey is BARKVMZEZKYMLQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-13(14-6-4-7-15(12-14)24-21(27)17-9-5-11-29-17)25-26-22(28)20-19(23)16-8-2-3-10-18(16)30-20/h2-12H,1H3,(H,24,27)(H,26,28)/b25-13-.
What are the key properties of N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 6019561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).