(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide

C25H20FN3O3S — CID 126476223

IUPAC(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
SMILESNC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C25H20FN3O3S/c26-15-9-11-16(12-10-15)28-23(31)18-13-14-5-1-3-7-19(14)32-24(18)29-25-21(22(27)30)17-6-2-4-8-20(17)33-25/h1,3,5,7,9-13H,2,4,6,8H2,(H2,27,30)(H,28,31)/b29-24-
InChIKeyXMUXHCVUJUVPGT-OLFWJLLRSA-N
MW461.52 g/mol
LogP5.10
Rot. Bonds4

About (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide

(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide (PubChem CID 126476223) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
PubChem CID126476223
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
SMILESNC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C25H20FN3O3S/c26-15-9-11-16(12-10-15)28-23(31)18-13-14-5-1-3-7-19(14)32-24(18)29-25-21(22(27)30)17-6-2-4-8-20(17)33-25/h1,3,5,7,9-13H,2,4,6,8H2,(H2,27,30)(H,28,31)/b29-24-
InChIKeyXMUXHCVUJUVPGT-OLFWJLLRSA-N
XLogP5.10
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
CID 997934
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 5074932
ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4077063
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-7-hydroxychromene-3-carboxamide
CID 135666077
6-chloro-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-phenylchromene-3-carboxamide
CID 23880806
2-(3,5-difluorophenyl)imino-N-phenylchromene-3-carboxamide
CID 51367987
2-(4-carbamoylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368024
(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
CID 46496373
2-[(4-fluorobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 5186461
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-(4-chlorophenyl)-2-(2-methylphenyl)iminochromene-3-carboxamide
CID 51370435

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide?
The IUPAC name of (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide (CID 126476223) is (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide.
What is the SMILES notation for (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide?
The canonical SMILES for (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide is NC(=O)c1c(/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide?
The InChIKey is XMUXHCVUJUVPGT-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-15-9-11-16(12-10-15)28-23(31)18-13-14-5-1-3-7-19(14)32-24(18)29-25-21(22(27)30)17-6-2-4-8-20(17)33-25/h1,3,5,7,9-13H,2,4,6,8H2,(H2,27,30)(H,28,31)/b29-24-.
What are the key properties of (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide?
(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide is sourced from PubChem (CID 126476223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).