N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C20H15BrClN3O3S2 — CID 17317061

IUPACN-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H15BrClN3O3S2/c1-28-16-10-12(5-7-15(16)24-19(27)17-3-2-8-30-17)23-20(29)25-18(26)13-9-11(21)4-6-14(13)22/h2-10H,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyRLRYXZMAPFZCBI-UHFFFAOYSA-N
MW524.85 g/mol
LogP5.55
Rot. Bonds5

About N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 17317061) has the molecular formula C20H15BrClN3O3S2 and a molecular weight of 524.85 g/mol. Its IUPAC name is N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID17317061
Molecular FormulaC20H15BrClN3O3S2
Molecular Weight524.85 g/mol
Exact Mass522.94
IUPAC NameN-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H15BrClN3O3S2/c1-28-16-10-12(5-7-15(16)24-19(27)17-3-2-8-30-17)23-20(29)25-18(26)13-9-11(21)4-6-14(13)22/h2-10H,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyRLRYXZMAPFZCBI-UHFFFAOYSA-N
XLogP5.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 17104937
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17115520
N-[4-[(3,4-dichlorobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161499
N-[2-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 1258183
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17117563
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
5-(4-bromophenyl)-N-[3-methoxy-4-(thiophene-2-carbonylamino)phenyl]furan-2-carboxamide
CID 17117556
N-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161370

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 17317061) is N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is RLRYXZMAPFZCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O3S2/c1-28-16-10-12(5-7-15(16)24-19(27)17-3-2-8-30-17)23-20(29)25-18(26)13-9-11(21)4-6-14(13)22/h2-10H,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 524.85 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17317061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).