2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C26H26ClN3O2S2 — CID 4833630

IUPAC2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C26H26ClN3O2S2/c1-14(2)17-11-8-9-15(3)22(17)28-23(31)16(4)34-26-29-24-21(25(32)30(26)5)19(13-33-24)18-10-6-7-12-20(18)27/h6-14,16H,1-5H3,(H,28,31)
InChIKeyVSXZGCCGOMARKC-UHFFFAOYSA-N
MW512.10 g/mol
LogP6.87
Rot. Bonds6

About 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 4833630) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID4833630
Molecular FormulaC26H26ClN3O2S2
Molecular Weight512.10 g/mol
Exact Mass511.12
IUPAC Name2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C26H26ClN3O2S2/c1-14(2)17-11-8-9-15(3)22(17)28-23(31)16(4)34-26-29-24-21(25(32)30(26)5)19(13-33-24)18-10-6-7-12-20(18)27/h6-14,16H,1-5H3,(H,28,31)
InChIKeyVSXZGCCGOMARKC-UHFFFAOYSA-N
XLogP6.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 2567419
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2113727
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 55772076
methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
CID 40950356
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788064
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78562609
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537
(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40950327
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 4840086

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 4833630) is 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C.
What is the InChIKey of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is VSXZGCCGOMARKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-14(2)17-11-8-9-15(3)22(17)28-23(31)16(4)34-26-29-24-21(25(32)30(26)5)19(13-33-24)18-10-6-7-12-20(18)27/h6-14,16H,1-5H3,(H,28,31).
What are the key properties of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 512.10 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 4833630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).