2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C25H22ClN3O4S — CID 17115565

IUPAC2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-18-11-7-16(8-12-18)9-14-23(30)29-25(34)27-17-10-13-21(22(15-17)33-2)28-24(31)19-5-3-4-6-20(19)26/h3-15H,1-2H3,(H,28,31)(H2,27,29,30,34)/b14-9+
InChIKeyBJXMWVOQYSDHJO-NTEUORMPSA-N
MW495.99 g/mol
LogP5.14
Rot. Bonds7

About 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17115565) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17115565
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-18-11-7-16(8-12-18)9-14-23(30)29-25(34)27-17-10-13-21(22(15-17)33-2)28-24(31)19-5-3-4-6-20(19)26/h3-15H,1-2H3,(H,28,31)(H2,27,29,30,34)/b14-9+
InChIKeyBJXMWVOQYSDHJO-NTEUORMPSA-N
XLogP5.14
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 874767
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
CID 17117613
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17115565) is 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1.
What is the InChIKey of 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is BJXMWVOQYSDHJO-NTEUORMPSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-32-18-11-7-16(8-12-18)9-14-23(30)29-25(34)27-17-10-13-21(22(15-17)33-2)28-24(31)19-5-3-4-6-20(19)26/h3-15H,1-2H3,(H,28,31)(H2,27,29,30,34)/b14-9+.
What are the key properties of 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 495.99 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17115565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).