propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H17BrN2O3S — CID 40824395

IUPACpropan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(Cc3ccc(Br)cc3)c(=O)c12
InChIInChI=1S/C18H17BrN2O3S/c1-10(2)24-18(23)15-11(3)14-16(25-15)20-9-21(17(14)22)8-12-4-6-13(19)7-5-12/h4-7,9-10H,8H2,1-3H3
InChIKeyQUDYORXFGLKCAQ-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.14
Rot. Bonds4

About propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40824395) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40824395
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Namepropan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncn(Cc3ccc(Br)cc3)c(=O)c12
InChIInChI=1S/C18H17BrN2O3S/c1-10(2)24-18(23)15-11(3)14-16(25-15)20-9-21(17(14)22)8-12-4-6-13(19)7-5-12/h4-7,9-10H,8H2,1-3H3
InChIKeyQUDYORXFGLKCAQ-UHFFFAOYSA-N
XLogP4.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913878
propan-2-yl 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999345
propan-2-yl 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40859847
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
3-[(4-carboxylatophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710170
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40824395) is propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncn(Cc3ccc(Br)cc3)c(=O)c12.
What is the InChIKey of propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QUDYORXFGLKCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-10(2)24-18(23)15-11(3)14-16(25-15)20-9-21(17(14)22)8-12-4-6-13(19)7-5-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-bromophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40824395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).