(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C18H16N3O4S- — CID 6973493

IUPAC(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1ccccc1NC(=O)c1sc2ncn(C(C)C(=O)[O-])c(=O)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-9-6-4-5-7-12(9)20-15(22)14-10(2)13-16(26-14)19-8-21(17(13)23)11(3)18(24)25/h4-8,11H,1-3H3,(H,20,22)(H,24,25)/p-1
InChIKeySSRZDNMJRDPYIF-UHFFFAOYSA-M
MW370.41 g/mol
LogP1.64
Rot. Bonds4

About (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 6973493) has the molecular formula C18H16N3O4S- and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID6973493
Molecular FormulaC18H16N3O4S-
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCc1ccccc1NC(=O)c1sc2ncn(C(C)C(=O)[O-])c(=O)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-9-6-4-5-7-12(9)20-15(22)14-10(2)13-16(26-14)19-8-21(17(13)23)11(3)18(24)25/h4-8,11H,1-3H3,(H,20,22)(H,24,25)/p-1
InChIKeySSRZDNMJRDPYIF-UHFFFAOYSA-M
XLogP1.64
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1193704
methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193699
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4088480
3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683
2-phenylethyl 5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639502
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
5-methyl-N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39071576
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 6973493) is (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is Cc1ccccc1NC(=O)c1sc2ncn(C(C)C(=O)[O-])c(=O)c2c1C.
What is the InChIKey of (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is SSRZDNMJRDPYIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O4S/c1-9-6-4-5-7-12(9)20-15(22)14-10(2)13-16(26-14)19-8-21(17(13)23)11(3)18(24)25/h4-8,11H,1-3H3,(H,20,22)(H,24,25)/p-1.
What are the key properties of (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 370.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 6973493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).