ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H27N3O4S2 — CID 3416347

IUPACethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)sc2c1CCC2
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)20-16-9-7-11-18(16)33-21(20)26-19(28)13-32-24-25-17-10-6-5-8-15(17)22(29)27(24)12-14(2)3/h5-6,8,10,14H,4,7,9,11-13H2,1-3H3,(H,26,28)
InChIKeyXVOHNZZSOKIZSL-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.51
Rot. Bonds8

About ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3416347) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3416347
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Nameethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)sc2c1CCC2
InChIInChI=1S/C24H27N3O4S2/c1-4-31-23(30)20-16-9-7-11-18(16)33-21(20)26-19(28)13-32-24-25-17-10-6-5-8-15(17)22(29)27(24)12-14(2)3/h5-6,8,10,14H,4,7,9,11-13H2,1-3H3,(H,26,28)
InChIKeyXVOHNZZSOKIZSL-UHFFFAOYSA-N
XLogP4.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1155399
ethyl 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1180606
ethyl 2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2434691
ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23832928
2-[[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3887478
ethyl 2-[3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23889160
methyl 2-[[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16510940
ethyl 2-[3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23804137
2-[[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16542455
ethyl (6S)-6-methyl-2-[[(2S)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2430221
2-[[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3181474
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3416347) is ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is XVOHNZZSOKIZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-31-23(30)20-16-9-7-11-18(16)33-21(20)26-19(28)13-32-24-25-17-10-6-5-8-15(17)22(29)27(24)12-14(2)3/h5-6,8,10,14H,4,7,9,11-13H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3416347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).