3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide

C19H16ClN3O3S2 — CID 4513616

IUPAC3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C19H16ClN3O3S2/c1-10-3-5-11(6-4-10)17(24)22-23-19(27)21-18(25)16-15(20)13-8-7-12(26-2)9-14(13)28-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyYDAUUBOBFYIEFK-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.82
Rot. Bonds3

About 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4513616) has the molecular formula C19H16ClN3O3S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4513616
Molecular FormulaC19H16ClN3O3S2
Molecular Weight433.94 g/mol
Exact Mass433.03
IUPAC Name3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C19H16ClN3O3S2/c1-10-3-5-11(6-4-10)17(24)22-23-19(27)21-18(25)16-15(20)13-8-7-12(26-2)9-14(13)28-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyYDAUUBOBFYIEFK-UHFFFAOYSA-N
XLogP3.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063
3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 56941425
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4513616) is 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YDAUUBOBFYIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S2/c1-10-3-5-11(6-4-10)17(24)22-23-19(27)21-18(25)16-15(20)13-8-7-12(26-2)9-14(13)28-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4513616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).