N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C28H24N4O4S — CID 110659856

IUPACN-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Nc5ccccc5)cc4)c(=O)c23)cc1OC
InChIInChI=1S/C28H24N4O4S/c1-35-23-13-8-18(14-24(23)36-2)22-16-37-27-26(22)28(34)32(17-29-27)15-25(33)31-21-11-9-20(10-12-21)30-19-6-4-3-5-7-19/h3-14,16-17,30H,15H2,1-2H3,(H,31,33)
InChIKeyMDTCBKUYHOCILP-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.52
Rot. Bonds8

About N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 110659856) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID110659856
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC NameN-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Nc5ccccc5)cc4)c(=O)c23)cc1OC
InChIInChI=1S/C28H24N4O4S/c1-35-23-13-8-18(14-24(23)36-2)22-16-37-27-26(22)28(34)32(17-29-27)15-25(33)31-21-11-9-20(10-12-21)30-19-6-4-3-5-7-19/h3-14,16-17,30H,15H2,1-2H3,(H,31,33)
InChIKeyMDTCBKUYHOCILP-UHFFFAOYSA-N
XLogP5.52
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40862675
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883792
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 7710267
N-naphthalen-2-yl-2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 40913536
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
4-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 43029978
N-(2-methoxyphenyl)-2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40865526
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 46559572

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 110659856) is N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Nc5ccccc5)cc4)c(=O)c23)cc1OC.
What is the InChIKey of N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is MDTCBKUYHOCILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-35-23-13-8-18(14-24(23)36-2)22-16-37-27-26(22)28(34)32(17-29-27)15-25(33)31-21-11-9-20(10-12-21)30-19-6-4-3-5-7-19/h3-14,16-17,30H,15H2,1-2H3,(H,31,33).
What are the key properties of N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 512.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 110659856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).