(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C28H23N3O2S2 — CID 2494974

IUPAC(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H23N3O2S2/c1-19(25(32)29-18-20-11-5-2-6-12-20)34-28-30-26-23(17-24(35-26)21-13-7-3-8-14-21)27(33)31(28)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyQXCCUTCMZZMNEA-IBGZPJMESA-N
MW497.65 g/mol
LogP5.91
Rot. Bonds7

About (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 2494974) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID2494974
Molecular FormulaC28H23N3O2S2
Molecular Weight497.65 g/mol
Exact Mass497.12
IUPAC Name(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H23N3O2S2/c1-19(25(32)29-18-20-11-5-2-6-12-20)34-28-30-26-23(17-24(35-26)21-13-7-3-8-14-21)27(33)31(28)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,29,32)/t19-/m0/s1
InChIKeyQXCCUTCMZZMNEA-IBGZPJMESA-N
XLogP5.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55525874
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 42739960
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 44590763
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 3493384
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 37136380
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 2494974) is (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is QXCCUTCMZZMNEA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-19(25(32)29-18-20-11-5-2-6-12-20)34-28-30-26-23(17-24(35-26)21-13-7-3-8-14-21)27(33)31(28)22-15-9-4-10-16-22/h2-17,19H,18H2,1H3,(H,29,32)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 497.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2494974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).