ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H29N3O4S2 — CID 23832928

IUPACethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc3ccccc3c(=O)n2CC)sc2c1CCCCC2
InChIInChI=1S/C25H29N3O4S2/c1-3-28-23(30)16-10-8-9-12-18(16)26-25(28)33-15-14-20(29)27-22-21(24(31)32-4-2)17-11-6-5-7-13-19(17)34-22/h8-10,12H,3-7,11,13-15H2,1-2H3,(H,27,29)
InChIKeyAUGNPNVOJGFBEW-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.04
Rot. Bonds8

About ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23832928) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID23832928
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Nameethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc3ccccc3c(=O)n2CC)sc2c1CCCCC2
InChIInChI=1S/C25H29N3O4S2/c1-3-28-23(30)16-10-8-9-12-18(16)26-25(28)33-15-14-20(29)27-22-21(24(31)32-4-2)17-11-6-5-7-13-19(17)34-22/h8-10,12H,3-7,11,13-15H2,1-2H3,(H,27,29)
InChIKeyAUGNPNVOJGFBEW-UHFFFAOYSA-N
XLogP5.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23889160
ethyl 2-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1155399
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-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3416347
methyl 2-[3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23832927
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-[[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
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23745909
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917119
ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17047164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23832928) is ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc3ccccc3c(=O)n2CC)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is AUGNPNVOJGFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-3-28-23(30)16-10-8-9-12-18(16)26-25(28)33-15-14-20(29)27-22-21(24(31)32-4-2)17-11-6-5-7-13-19(17)34-22/h8-10,12H,3-7,11,13-15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23832928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).