propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO3S — CID 5191274

IUPACpropan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1
InChIInChI=1S/C20H23NO3S/c1-12(2)24-20(23)17-15-6-4-5-7-16(15)25-19(17)21-18(22)14-10-8-13(3)9-11-14/h8-12H,4-7H2,1-3H3,(H,21,22)
InChIKeySDGOMWDQSJKKJI-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.75
Rot. Bonds4

About propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5191274) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5191274
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namepropan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1
InChIInChI=1S/C20H23NO3S/c1-12(2)24-20(23)17-15-6-4-5-7-16(15)25-19(17)21-18(22)14-10-8-13(3)9-11-14/h8-12H,4-7H2,1-3H3,(H,21,22)
InChIKeySDGOMWDQSJKKJI-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-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 3455431
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
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
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3566052
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5191274) is propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1.
What is the InChIKey of propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SDGOMWDQSJKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-12(2)24-20(23)17-15-6-4-5-7-16(15)25-19(17)21-18(22)14-10-8-13(3)9-11-14/h8-12H,4-7H2,1-3H3,(H,21,22).
What are the key properties of propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5191274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).