N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide

C25H23N5O3S — CID 135567179

IUPACN-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
InChIKeyUSMAPSJMQVFIAW-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.29
Rot. Bonds4

About N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide

N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 135567179) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID135567179
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
InChIKeyUSMAPSJMQVFIAW-UHFFFAOYSA-N
XLogP3.29
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (CID 135567179) is N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is USMAPSJMQVFIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32).
What are the key properties of N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazine-1-carbonyl)-2-phenylphenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 135567179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).