2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

C17H16BrN3O3S — CID 135930615

IUPAC2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H16BrN3O3S/c1-10(24-12-5-3-11(18)4-6-12)17(23)21(2)9-14-19-13-7-8-25-15(13)16(22)20-14/h3-8,10H,9H2,1-2H3,(H,19,20,22)
InChIKeyVCMIGJCZJVKNRF-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (PubChem CID 135930615) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
PubChem CID135930615
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H16BrN3O3S/c1-10(24-12-5-3-11(18)4-6-12)17(23)21(2)9-14-19-13-7-8-25-15(13)16(22)20-14/h3-8,10H,9H2,1-2H3,(H,19,20,22)
InChIKeyVCMIGJCZJVKNRF-UHFFFAOYSA-N
XLogP3.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide with MolForge

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Related Compounds

(2R)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 135877118
(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 135941925
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925
(2R)-2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135939340
(2S)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135898154
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135925187
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738147

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (CID 135930615) is 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is CC(Oc1ccc(Br)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
The InChIKey is VCMIGJCZJVKNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-10(24-12-5-3-11(18)4-6-12)17(23)21(2)9-14-19-13-7-8-25-15(13)16(22)20-14/h3-8,10H,9H2,1-2H3,(H,19,20,22).
What are the key properties of 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?
2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide has a molecular weight of 422.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is sourced from PubChem (CID 135930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).