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

C28H35ClN4O3S2 — CID 46370405

IUPAC3-[2-(4-chlorophenyl)ethyl]-2-[1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccc(Cl)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H35ClN4O3S2/c1-5-21(24(34)30-20-9-7-6-8-10-20)37-28-31-25-22(17(2)23(38-25)27(36)32(3)4)26(35)33(28)16-15-18-11-13-19(29)14-12-18/h11-14,20-21H,5-10,15-16H2,1-4H3,(H,30,34)
InChIKeyFKQOROQFMBJZTG-UHFFFAOYSA-N
MW575.20 g/mol
LogP5.68
Rot. Bonds9

About 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

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 (PubChem CID 46370405) has the molecular formula C28H35ClN4O3S2 and a molecular weight of 575.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-2-[1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46370405
Molecular FormulaC28H35ClN4O3S2
Molecular Weight575.20 g/mol
Exact Mass574.18
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-2-[1-(cyclohexylamino)-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccc(Cl)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C28H35ClN4O3S2/c1-5-21(24(34)30-20-9-7-6-8-10-20)37-28-31-25-22(17(2)23(38-25)27(36)32(3)4)26(35)33(28)16-15-18-11-13-19(29)14-12-18/h11-14,20-21H,5-10,15-16H2,1-4H3,(H,30,34)
InChIKeyFKQOROQFMBJZTG-UHFFFAOYSA-N
XLogP5.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.20
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502
N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 98360147
N-[2-(4-chlorophenyl)ethyl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2103917
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
ethyl 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4176070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccc(Cl)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FKQOROQFMBJZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3S2/c1-5-21(24(34)30-20-9-7-6-8-10-20)37-28-31-25-22(17(2)23(38-25)27(36)32(3)4)26(35)33(28)16-15-18-11-13-19(29)14-12-18/h11-14,20-21H,5-10,15-16H2,1-4H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 575.20 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46370405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).