(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C17H16BrN3O2S — CID 7730231

IUPAC(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn([C@@H](C)C(=O)Nc3ccc(Br)cc3)c(=O)c2c1C
InChIInChI=1S/C17H16BrN3O2S/c1-9-11(3)24-16-14(9)17(23)21(8-19-16)10(2)15(22)20-13-6-4-12(18)5-7-13/h4-8,10H,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyOMIKIIZPZZEVTN-JTQLQIEISA-N
MW406.31 g/mol
LogP4.04
Rot. Bonds3

About (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 7730231) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID7730231
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn([C@@H](C)C(=O)Nc3ccc(Br)cc3)c(=O)c2c1C
InChIInChI=1S/C17H16BrN3O2S/c1-9-11(3)24-16-14(9)17(23)21(8-19-16)10(2)15(22)20-13-6-4-12(18)5-7-13/h4-8,10H,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyOMIKIIZPZZEVTN-JTQLQIEISA-N
XLogP4.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122813
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 7730536
N-(4-bromophenyl)-2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639092
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1412688
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 7730231) is (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn([C@@H](C)C(=O)Nc3ccc(Br)cc3)c(=O)c2c1C.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is OMIKIIZPZZEVTN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-9-11(3)24-16-14(9)17(23)21(8-19-16)10(2)15(22)20-13-6-4-12(18)5-7-13/h4-8,10H,1-3H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 406.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 7730231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).