ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H22N4O4S2 — CID 136865694

IUPACethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(N)cc(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C18H22N4O4S2/c1-3-26-17(25)14-10-6-4-5-7-11(10)28-16(14)22-15(24)9(2)27-18-20-12(19)8-13(23)21-18/h8-9H,3-7H2,1-2H3,(H,22,24)(H3,19,20,21,23)/t9-/m1/s1
InChIKeyFONNDTZGGSYGAR-SECBINFHSA-N
MW422.53 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 136865694) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID136865694
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Nameethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(N)cc(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C18H22N4O4S2/c1-3-26-17(25)14-10-6-4-5-7-11(10)28-16(14)22-15(24)9(2)27-18-20-12(19)8-13(23)21-18/h8-9H,3-7H2,1-2H3,(H,22,24)(H3,19,20,21,23)/t9-/m1/s1
InChIKeyFONNDTZGGSYGAR-SECBINFHSA-N
XLogP2.59
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 135617418
ethyl 2-[[(2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136862462
ethyl 2-[2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136637818
ethyl 2-[[(2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 136862482
ethyl 2-[[(2S)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 136862471
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
ethyl 2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41072504
ethyl 2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4060084
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714
ethyl 2-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 136865694) is ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(N)cc(=O)[nH]2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FONNDTZGGSYGAR-SECBINFHSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-3-26-17(25)14-10-6-4-5-7-11(10)28-16(14)22-15(24)9(2)27-18-20-12(19)8-13(23)21-18/h8-9H,3-7H2,1-2H3,(H,22,24)(H3,19,20,21,23)/t9-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 136865694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).