methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate

C19H18N2O6S — CID 41108205

IUPACmethyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C19H18N2O6S/c1-25-19(24)21-17(23)16-11-3-2-4-14(11)28-18(16)20-15(22)8-10-5-6-12-13(7-10)27-9-26-12/h5-7H,2-4,8-9H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyFCYXLZVOHKMMTO-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.64
Rot. Bonds4

About methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate

methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate (PubChem CID 41108205) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
PubChem CID41108205
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namemethyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C19H18N2O6S/c1-25-19(24)21-17(23)16-11-3-2-4-14(11)28-18(16)20-15(22)8-10-5-6-12-13(7-10)27-9-26-12/h5-7H,2-4,8-9H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyFCYXLZVOHKMMTO-UHFFFAOYSA-N
XLogP2.64
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
methyl N-[2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41362770
methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
methyl N-[2-(3-phenylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521635
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
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
methyl N-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521499
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate (CID 41108205) is methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCC2.
What is the InChIKey of methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
The InChIKey is FCYXLZVOHKMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-25-19(24)21-17(23)16-11-3-2-4-14(11)28-18(16)20-15(22)8-10-5-6-12-13(7-10)27-9-26-12/h5-7H,2-4,8-9H2,1H3,(H,20,22)(H,21,23,24).
What are the key properties of methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate?
methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate has a molecular weight of 402.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 41108205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).