methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

C23H28N2O4S — CID 41362770

IUPACmethyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(C(C)C)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O4S/c1-14(2)16-11-9-15(10-12-16)13-19(26)24-22-20(21(27)25-23(28)29-3)17-7-5-4-6-8-18(17)30-22/h9-12,14H,4-8,13H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyBEZFPVRUSLUUFY-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.82
Rot. Bonds5

About methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate

methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (PubChem CID 41362770) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
PubChem CID41362770
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(C(C)C)cc2)sc2c1CCCCC2
InChIInChI=1S/C23H28N2O4S/c1-14(2)16-11-9-15(10-12-16)13-19(26)24-22-20(21(27)25-23(28)29-3)17-7-5-4-6-8-18(17)30-22/h9-12,14H,4-8,13H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyBEZFPVRUSLUUFY-UHFFFAOYSA-N
XLogP4.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 41108205
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635
methyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7579352
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
ethyl N-[2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41126482
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597361
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate (CID 41362770) is methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)Cc2ccc(C(C)C)cc2)sc2c1CCCCC2.
What is the InChIKey of methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is BEZFPVRUSLUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14(2)16-11-9-15(10-12-16)13-19(26)24-22-20(21(27)25-23(28)29-3)17-7-5-4-6-8-18(17)30-22/h9-12,14H,4-8,13H2,1-3H3,(H,24,26)(H,25,27,28).
What are the key properties of methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate?
methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 428.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 41362770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).