N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C22H17Cl2N3O3S2 — CID 17115520

IUPACN-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H17Cl2N3O3S2/c1-30-18-12-15(7-8-17(18)26-21(29)19-3-2-10-32-19)25-22(31)27-20(28)9-5-13-4-6-14(23)11-16(13)24/h2-12H,1H3,(H,26,29)(H2,25,27,28,31)/b9-5+
InChIKeyVQEAQPPEFZOKSZ-WEVVVXLNSA-N
MW506.44 g/mol
LogP5.84
Rot. Bonds6

About N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 17115520) has the molecular formula C22H17Cl2N3O3S2 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID17115520
Molecular FormulaC22H17Cl2N3O3S2
Molecular Weight506.44 g/mol
Exact Mass505.01
IUPAC NameN-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H17Cl2N3O3S2/c1-30-18-12-15(7-8-17(18)26-21(29)19-3-2-10-32-19)25-22(31)27-20(28)9-5-13-4-6-14(23)11-16(13)24/h2-12H,1H3,(H,26,29)(H2,25,27,28,31)/b9-5+
InChIKeyVQEAQPPEFZOKSZ-WEVVVXLNSA-N
XLogP5.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.84
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-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
2-chloro-N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxyphenyl]benzamide
CID 17117613
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
N-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161370
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17117563
N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 17104937
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
N-[2-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
N-[4-[(3,4-dichlorobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161499
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 17115520) is N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is VQEAQPPEFZOKSZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S2/c1-30-18-12-15(7-8-17(18)26-21(29)19-3-2-10-32-19)25-22(31)27-20(28)9-5-13-4-6-14(23)11-16(13)24/h2-12H,1H3,(H,26,29)(H2,25,27,28,31)/b9-5+.
What are the key properties of N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17115520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).