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

C28H36N4O3S2 — CID 98360227

IUPAC2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H36N4O3S2/c1-5-21(24(33)29-20-14-10-7-11-15-20)36-28-30-25-22(18(2)23(37-25)27(35)31(3)4)26(34)32(28)17-16-19-12-8-6-9-13-19/h6,8-9,12-13,20-21H,5,7,10-11,14-17H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyUILNEGPNVZJCDB-NRFANRHFSA-N
MW540.76 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 98360227) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID98360227
Molecular FormulaC28H36N4O3S2
Molecular Weight540.76 g/mol
Exact Mass540.22
IUPAC Name2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H36N4O3S2/c1-5-21(24(33)29-20-14-10-7-11-15-20)36-28-30-25-22(18(2)23(37-25)27(35)31(3)4)26(34)32(28)17-16-19-12-8-6-9-13-19/h6,8-9,12-13,20-21H,5,7,10-11,14-17H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyUILNEGPNVZJCDB-NRFANRHFSA-N
XLogP5.03
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 99736478
ethyl 3-amino-2-[(2S)-1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 92694728
N-ethyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2696223
N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 3415174
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4180369
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
(2R)-N-carbamoyl-2-[[(7S)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2580775
N-(ethylcarbamoyl)-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3436031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is UILNEGPNVZJCDB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-5-21(24(33)29-20-14-10-7-11-15-20)36-28-30-25-22(18(2)23(37-25)27(35)31(3)4)26(34)32(28)17-16-19-12-8-6-9-13-19/h6,8-9,12-13,20-21H,5,7,10-11,14-17H2,1-4H3,(H,29,33)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.76 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98360227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).