N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C25H21N3O4S — CID 112809145

IUPACN-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)c2c(NC(=O)c3cnc4ccccn4c3=O)sc3c2CCCC3)cc1
InChIInChI=1S/C25H21N3O4S/c1-32-16-11-9-15(10-12-16)22(29)21-17-6-2-3-7-19(17)33-24(21)27-23(30)18-14-26-20-8-4-5-13-28(20)25(18)31/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,30)
InChIKeyMNVPBWNVVQRCKD-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.13
Rot. Bonds5

About N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 112809145) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID112809145
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)c2c(NC(=O)c3cnc4ccccn4c3=O)sc3c2CCCC3)cc1
InChIInChI=1S/C25H21N3O4S/c1-32-16-11-9-15(10-12-16)22(29)21-17-6-2-3-7-19(17)33-24(21)27-23(30)18-14-26-20-8-4-5-13-28(20)25(18)31/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,30)
InChIKeyMNVPBWNVVQRCKD-UHFFFAOYSA-N
XLogP4.13
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 71899650
N-(2,4-dimethoxyphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4575307
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16620945
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18821826
N-(2,6-dimethylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4575304
methyl 2-[(6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18821834
methyl 4-(2,4-dichlorophenyl)-5-methyl-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
CID 112830863
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 112809145) is N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is COc1ccc(C(=O)c2c(NC(=O)c3cnc4ccccn4c3=O)sc3c2CCCC3)cc1.
What is the InChIKey of N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is MNVPBWNVVQRCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-32-16-11-9-15(10-12-16)22(29)21-17-6-2-3-7-19(17)33-24(21)27-23(30)18-14-26-20-8-4-5-13-28(20)25(18)31/h4-5,8-14H,2-3,6-7H2,1H3,(H,27,30).
What are the key properties of N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 112809145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).