N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide

C20H19N5O2S — CID 137294411

IUPACN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H19N5O2S/c1-24(13-17-22-16-9-10-28-19(16)20(27)23-17)18(26)8-7-14-11-21-25(12-14)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,22,23,27)
InChIKeyBWXVOGHWOHFZGW-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.76
Rot. Bonds6

About N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide (PubChem CID 137294411) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
PubChem CID137294411
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H19N5O2S/c1-24(13-17-22-16-9-10-28-19(16)20(27)23-17)18(26)8-7-14-11-21-25(12-14)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,22,23,27)
InChIKeyBWXVOGHWOHFZGW-UHFFFAOYSA-N
XLogP2.76
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide (CID 137294411) is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The InChIKey is BWXVOGHWOHFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-24(13-17-22-16-9-10-28-19(16)20(27)23-17)18(26)8-7-14-11-21-25(12-14)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,22,23,27).
What are the key properties of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide?
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 137294411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).