[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid

C15H16N4O3S — CID 137315852

IUPAC[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
SMILESCC(C)C(NC(=O)O)c1nc2cc(-c3cc[nH]c3)sc2c(=O)[nH]1
InChIInChI=1S/C15H16N4O3S/c1-7(2)11(18-15(21)22)13-17-9-5-10(8-3-4-16-6-8)23-12(9)14(20)19-13/h3-7,11,16,18H,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyROWGAKDMYRZZMU-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.94
Rot. Bonds4

About [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid

[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid (PubChem CID 137315852) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
PubChem CID137315852
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
SMILESCC(C)C(NC(=O)O)c1nc2cc(-c3cc[nH]c3)sc2c(=O)[nH]1
InChIInChI=1S/C15H16N4O3S/c1-7(2)11(18-15(21)22)13-17-9-5-10(8-3-4-16-6-8)23-12(9)14(20)19-13/h3-7,11,16,18H,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyROWGAKDMYRZZMU-UHFFFAOYSA-N
XLogP2.94
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
CID 146371633
1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethylcarbamic acid
CID 146371586
tert-butyl N-[(1S)-1-[6-(1H-imidazol-5-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
CID 142482182
2-(1-amino-2-methylpropyl)-6-(2-methyl-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 146371601
tert-butyl N-[(1R)-1-[6-(3-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-2-methylpropyl]carbamate
CID 142482229
2-(1-amino-2-methylpropyl)-6-(2-chloro-4-pyridinyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 146371598
6-(2-fluoro-4-pyridinyl)-2-[(3S)-2,5,5-trimethylhexan-3-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 175344411
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
[1-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-methylcarbamic acid
CID 146371634
N-[(1R)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]pyridine-4-carboxamide
CID 95192585
5,6-dimethyl-N-[2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
CID 131935989
2-methyl-4-oxo-3H-thieno[3,2-d]pyrimidine-6-carboxylic acid
CID 136597140

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The IUPAC name of [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid (CID 137315852) is [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The canonical SMILES for [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid is CC(C)C(NC(=O)O)c1nc2cc(-c3cc[nH]c3)sc2c(=O)[nH]1.
What is the InChIKey of [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The InChIKey is ROWGAKDMYRZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-7(2)11(18-15(21)22)13-17-9-5-10(8-3-4-16-6-8)23-12(9)14(20)19-13/h3-7,11,16,18H,1-2H3,(H,21,22)(H,17,19,20).
What are the key properties of [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
[2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid has a molecular weight of 332.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-oxo-6-(1H-pyrrol-3-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid is sourced from PubChem (CID 137315852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).