ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

C15H17N5O4S2 — CID 25332239

IUPACethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc1N
InChIInChI=1S/C15H17N5O4S2/c1-3-24-14(23)9-6-18-15(19-10(9)16)26-7(2)12(22)20-13-8(11(17)21)4-5-25-13/h4-7H,3H2,1-2H3,(H2,17,21)(H,20,22)(H2,16,18,19)/t7-/m0/s1
InChIKeyOEGSGZHCPAQPPS-ZETCQYMHSA-N
MW395.47 g/mol
LogP1.52
Rot. Bonds7

About ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 25332239) has the molecular formula C15H17N5O4S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID25332239
Molecular FormulaC15H17N5O4S2
Molecular Weight395.47 g/mol
Exact Mass395.07
IUPAC Nameethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc1N
InChIInChI=1S/C15H17N5O4S2/c1-3-24-14(23)9-6-18-15(19-10(9)16)26-7(2)12(22)20-13-8(11(17)21)4-5-25-13/h4-7H,3H2,1-2H3,(H2,17,21)(H,20,22)(H2,16,18,19)/t7-/m0/s1
InChIKeyOEGSGZHCPAQPPS-ZETCQYMHSA-N
XLogP1.52
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

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ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
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ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
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(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
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CID 17401982
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 27971673
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CID 50758211
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2-[[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 25332239) is ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is OEGSGZHCPAQPPS-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H17N5O4S2/c1-3-24-14(23)9-6-18-15(19-10(9)16)26-7(2)12(22)20-13-8(11(17)21)4-5-25-13/h4-7H,3H2,1-2H3,(H2,17,21)(H,20,22)(H2,16,18,19)/t7-/m0/s1.
What are the key properties of ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 25332239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).