ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H28N4O4S2 — CID 92694728

IUPACethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(S[C@@H](CC)C(=O)NC3CCCCC3)n(N)c(=O)c2c1C
InChIInChI=1S/C20H28N4O4S2/c1-4-13(16(25)22-12-9-7-6-8-10-12)29-20-23-17-14(18(26)24(20)21)11(3)15(30-17)19(27)28-5-2/h12-13H,4-10,21H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeySXBPFHKPFOCNBF-ZDUSSCGKSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds7

About ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 92694728) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID92694728
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Nameethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(S[C@@H](CC)C(=O)NC3CCCCC3)n(N)c(=O)c2c1C
InChIInChI=1S/C20H28N4O4S2/c1-4-13(16(25)22-12-9-7-6-8-10-12)29-20-23-17-14(18(26)24(20)21)11(3)15(30-17)19(27)28-5-2/h12-13H,4-10,21H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeySXBPFHKPFOCNBF-ZDUSSCGKSA-N
XLogP2.98
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 98360227
methyl 3-amino-2-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 6622174
methyl 3-amino-2-[(2S)-1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 92662099
3-[2-(4-chlorophenyl)ethyl]-2-[1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46370405
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55854986
ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 51141649
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502
ethyl 5-methyl-4-oxo-3-(oxolan-2-ylmethyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 23769061
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 92694728) is ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(S[C@@H](CC)C(=O)NC3CCCCC3)n(N)c(=O)c2c1C.
What is the InChIKey of ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SXBPFHKPFOCNBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-4-13(16(25)22-12-9-7-6-8-10-12)29-20-23-17-14(18(26)24(20)21)11(3)15(30-17)19(27)28-5-2/h12-13H,4-10,21H2,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 92694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).