methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H22ClNO4S2 — CID 19488799

IUPACmethyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3Cl)cs2)sc2c1CCCC2
InChIInChI=1S/C23H22ClNO4S2/c1-13-7-8-16(24)17(9-13)29-11-14-10-19(30-12-14)21(26)25-22-20(23(27)28-2)15-5-3-4-6-18(15)31-22/h7-10,12H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyVBFSJZLIBVOAKW-UHFFFAOYSA-N
MW476.02 g/mol
LogP6.27
Rot. Bonds6

About methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19488799) has the molecular formula C23H22ClNO4S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19488799
Molecular FormulaC23H22ClNO4S2
Molecular Weight476.02 g/mol
Exact Mass475.07
IUPAC Namemethyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3Cl)cs2)sc2c1CCCC2
InChIInChI=1S/C23H22ClNO4S2/c1-13-7-8-16(24)17(9-13)29-11-14-10-19(30-12-14)21(26)25-22-20(23(27)28-2)15-5-3-4-6-18(15)31-22/h7-10,12H,3-6,11H2,1-2H3,(H,25,26)
InChIKeyVBFSJZLIBVOAKW-UHFFFAOYSA-N
XLogP6.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19471604
methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19498731
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54783511
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
methyl 2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19494802
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19488898
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
4-[(2,5-dimethylphenoxy)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 19471659
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19488799) is methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3Cl)cs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VBFSJZLIBVOAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S2/c1-13-7-8-16(24)17(9-13)29-11-14-10-19(30-12-14)21(26)25-22-20(23(27)28-2)15-5-3-4-6-18(15)31-22/h7-10,12H,3-6,11H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 476.02 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).