N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

C24H20ClN3O3S3 — CID 3401255

IUPACN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)Nc3sc(Cc4ccccc4)c(C)c3C(N)=O)sc2c1
InChIInChI=1S/C24H20ClN3O3S3/c1-12-16(10-13-6-4-3-5-7-13)34-23(18(12)21(26)29)28-24(32)27-22(30)20-19(25)15-9-8-14(31-2)11-17(15)33-20/h3-9,11H,10H2,1-2H3,(H2,26,29)(H2,27,28,30,32)
InChIKeyOHZXZUIBCXJBTR-UHFFFAOYSA-N
MW530.10 g/mol
LogP5.75
Rot. Bonds6

About N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 3401255) has the molecular formula C24H20ClN3O3S3 and a molecular weight of 530.10 g/mol. Its IUPAC name is N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID3401255
Molecular FormulaC24H20ClN3O3S3
Molecular Weight530.10 g/mol
Exact Mass529.04
IUPAC NameN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NC(=S)Nc3sc(Cc4ccccc4)c(C)c3C(N)=O)sc2c1
InChIInChI=1S/C24H20ClN3O3S3/c1-12-16(10-13-6-4-3-5-7-13)34-23(18(12)21(26)29)28-24(32)27-22(30)20-19(25)15-9-8-14(31-2)11-17(15)33-20/h3-9,11H,10H2,1-2H3,(H2,26,29)(H2,27,28,30,32)
InChIKeyOHZXZUIBCXJBTR-UHFFFAOYSA-N
XLogP5.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.10
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (CID 3401255) is N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NC(=S)Nc3sc(Cc4ccccc4)c(C)c3C(N)=O)sc2c1.
What is the InChIKey of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is OHZXZUIBCXJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S3/c1-12-16(10-13-6-4-3-5-7-13)34-23(18(12)21(26)29)28-24(32)27-22(30)20-19(25)15-9-8-14(31-2)11-17(15)33-20/h3-9,11H,10H2,1-2H3,(H2,26,29)(H2,27,28,30,32).
What are the key properties of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 530.10 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3401255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).