(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C26H23N5O2S2 — CID 2452258

IUPAC(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1c(NC(=O)[C@H](C)Sc2ncnc3scc(-c4ccccc4)c23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N5O2S2/c1-16-22(26(33)31(30(16)3)19-12-8-5-9-13-19)29-23(32)17(2)35-25-21-20(18-10-6-4-7-11-18)14-34-24(21)27-15-28-25/h4-15,17H,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyLYARYHLZJKNAFI-KRWDZBQOSA-N
MW501.64 g/mol
LogP5.28
Rot. Bonds6

About (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 2452258) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID2452258
Molecular FormulaC26H23N5O2S2
Molecular Weight501.64 g/mol
Exact Mass501.13
IUPAC Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1c(NC(=O)[C@H](C)Sc2ncnc3scc(-c4ccccc4)c23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N5O2S2/c1-16-22(26(33)31(30(16)3)19-12-8-5-9-13-19)29-23(32)17(2)35-25-21-20(18-10-6-4-7-11-18)14-34-24(21)27-15-28-25/h4-15,17H,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyLYARYHLZJKNAFI-KRWDZBQOSA-N
XLogP5.28
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 41095294
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23826470
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 41100903
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
CID 43027916
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
CID 40730788
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
(2R)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51533837
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16514150

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 2452258) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is Cc1c(NC(=O)[C@H](C)Sc2ncnc3scc(-c4ccccc4)c23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is LYARYHLZJKNAFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-16-22(26(33)31(30(16)3)19-12-8-5-9-13-19)29-23(32)17(2)35-25-21-20(18-10-6-4-7-11-18)14-34-24(21)27-15-28-25/h4-15,17H,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 501.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 2452258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).