ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate

C23H21N3O4S3 — CID 46661534

IUPACethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C23H21N3O4S3/c1-4-30-22(29)17-15(14-8-6-5-7-9-14)12-32-20(17)25-19(27)13(2)33-23-24-16-10-11-31-18(16)21(28)26(23)3/h5-13H,4H2,1-3H3,(H,25,27)
InChIKeySSBCAVFZOVRLOT-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 46661534) has the molecular formula C23H21N3O4S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID46661534
Molecular FormulaC23H21N3O4S3
Molecular Weight499.64 g/mol
Exact Mass499.07
IUPAC Nameethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C23H21N3O4S3/c1-4-30-22(29)17-15(14-8-6-5-7-9-14)12-32-20(17)25-19(27)13(2)33-23-24-16-10-11-31-18(16)21(28)26(23)3/h5-13H,4H2,1-3H3,(H,25,27)
InChIKeySSBCAVFZOVRLOT-UHFFFAOYSA-N
XLogP5.02
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2393164
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46661412
(2S)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N'-propanoylpropanehydrazide
CID 95318795
ethyl 2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 46304598
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
N-[4-(dimethylamino)phenyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280346
ethyl 2-[[2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17305905
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
CID 18911896
N-(3-cyanophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51280333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate (CID 46661534) is ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1nc2ccsc2c(=O)n1C.
What is the InChIKey of ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is SSBCAVFZOVRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S3/c1-4-30-22(29)17-15(14-8-6-5-7-9-14)12-32-20(17)25-19(27)13(2)33-23-24-16-10-11-31-18(16)21(28)26(23)3/h5-13H,4H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 46661534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).