cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C26H27N3O6S — CID 23408663

IUPACcyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(C(C)C(=O)c3ccc4c(c3)NC(=O)C(C)O4)c(=O)c12
InChIInChI=1S/C26H27N3O6S/c1-13-20-24(36-22(13)26(33)35-17-7-5-4-6-8-17)27-12-29(25(20)32)14(2)21(30)16-9-10-19-18(11-16)28-23(31)15(3)34-19/h9-12,14-15,17H,4-8H2,1-3H3,(H,28,31)
InChIKeyOYIAMJQLGHSFGG-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.42
Rot. Bonds5

About cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408663) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23408663
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Namecyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(C(C)C(=O)c3ccc4c(c3)NC(=O)C(C)O4)c(=O)c12
InChIInChI=1S/C26H27N3O6S/c1-13-20-24(36-22(13)26(33)35-17-7-5-4-6-8-17)27-12-29(25(20)32)14(2)21(30)16-9-10-19-18(11-16)28-23(31)15(3)34-19/h9-12,14-15,17H,4-8H2,1-3H3,(H,28,31)
InChIKeyOYIAMJQLGHSFGG-UHFFFAOYSA-N
XLogP4.42
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-methyl-6-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408639
methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3412984
cyclohexyl 3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638316
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999126
cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411545
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408171
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408543
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
methyl 3-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710423

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23408663) is cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncn(C(C)C(=O)c3ccc4c(c3)NC(=O)C(C)O4)c(=O)c12.
What is the InChIKey of cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OYIAMJQLGHSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-13-20-24(36-22(13)26(33)35-17-7-5-4-6-8-17)27-12-29(25(20)32)14(2)21(30)16-9-10-19-18(11-16)28-23(31)15(3)34-19/h9-12,14-15,17H,4-8H2,1-3H3,(H,28,31).
What are the key properties of cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-3-[1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).