(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide

C22H26N4O3S2 — CID 40813038

IUPAC(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O3S2/c1-4-10-23-19(27)13(2)24-20(28)14(3)30-12-17-25-21(29)18-16(11-31-22(18)26-17)15-8-6-5-7-9-15/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26,29)/t13-,14+/m1/s1
InChIKeyBKNKVEVNFRFETM-KGLIPLIRSA-N
MW458.61 g/mol
LogP3.30
Rot. Bonds9

About (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide

(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide (PubChem CID 40813038) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
PubChem CID40813038
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C22H26N4O3S2/c1-4-10-23-19(27)13(2)24-20(28)14(3)30-12-17-25-21(29)18-16(11-31-22(18)26-17)15-8-6-5-7-9-15/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26,29)/t13-,14+/m1/s1
InChIKeyBKNKVEVNFRFETM-KGLIPLIRSA-N
XLogP3.30
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-prop-2-enylpropanamide
CID 9399917
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
(2R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41104062
N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 167850263
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
(2R)-N-[3-(N-methylanilino)propyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27746871
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24512322
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41358255
(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 29420305
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24654605
N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60540506

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide (CID 40813038) is (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide?
The InChIKey is BKNKVEVNFRFETM-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-10-23-19(27)13(2)24-20(28)14(3)30-12-17-25-21(29)18-16(11-31-22(18)26-17)15-8-6-5-7-9-15/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26,29)/t13-,14+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide?
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide has a molecular weight of 458.61 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 40813038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).