1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C27H27ClN4O5S — CID 5014059

IUPAC1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C27H27ClN4O5S/c1-6-16-7-10-18(11-8-16)32-24(34)22-15(2)23(25(35)30(3)4)38-26(22)31(27(32)36)14-21(33)29-17-9-12-20(37-5)19(28)13-17/h7-13H,6,14H2,1-5H3,(H,29,33)
InChIKeyRSNWGAILUPLXSU-UHFFFAOYSA-N
MW555.06 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5014059) has the molecular formula C27H27ClN4O5S and a molecular weight of 555.06 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5014059
Molecular FormulaC27H27ClN4O5S
Molecular Weight555.06 g/mol
Exact Mass554.14
IUPAC Name1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C27H27ClN4O5S/c1-6-16-7-10-18(11-8-16)32-24(34)22-15(2)23(25(35)30(3)4)38-26(22)31(27(32)36)14-21(33)29-17-9-12-20(37-5)19(28)13-17/h7-13H,6,14H2,1-5H3,(H,29,33)
InChIKeyRSNWGAILUPLXSU-UHFFFAOYSA-N
XLogP4.09
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

methyl 2-[[2-[3-(3,4-dichlorophenyl)-6-(dimethylcarbamoyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 3676339
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 5075004
3-(3,4-dimethylphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4984528
3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46370664
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5052647
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194133
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5014059) is 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)Nc3ccc(OC)c(Cl)c3)c2=O)cc1.
What is the InChIKey of 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RSNWGAILUPLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5S/c1-6-16-7-10-18(11-8-16)32-24(34)22-15(2)23(25(35)30(3)4)38-26(22)31(27(32)36)14-21(33)29-17-9-12-20(37-5)19(28)13-17/h7-13H,6,14H2,1-5H3,(H,29,33).
What are the key properties of 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 555.06 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5014059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).