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

C22H23N3O4S2 — CID 1155399

IUPACethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC)sc2c1CCC2
InChIInChI=1S/C22H23N3O4S2/c1-3-25-20(27)13-8-5-6-10-15(13)23-22(25)30-12-17(26)24-19-18(21(28)29-4-2)14-9-7-11-16(14)31-19/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,24,26)
InChIKeyMSBDVCCVLXHPNZ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.87
Rot. Bonds7

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

ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1155399) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1155399
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC)sc2c1CCC2
InChIInChI=1S/C22H23N3O4S2/c1-3-25-20(27)13-8-5-6-10-15(13)23-22(25)30-12-17(26)24-19-18(21(28)29-4-2)14-9-7-11-16(14)31-19/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,24,26)
InChIKeyMSBDVCCVLXHPNZ-UHFFFAOYSA-N
XLogP3.87
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(3-ethyl-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-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3416347
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-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23832928
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
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
ethyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19727988
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-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4819199
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1155399) is ethyl 2-[[2-(3-ethyl-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-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MSBDVCCVLXHPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-25-20(27)13-8-5-6-10-15(13)23-22(25)30-12-17(26)24-19-18(21(28)29-4-2)14-9-7-11-16(14)31-19/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1155399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).