2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C23H27N3OS2 — CID 3486879

IUPAC2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1nc(SCC(=O)NC(C)CCc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3OS2/c1-15(12-13-17-8-4-3-5-9-17)24-20(27)14-28-22-21-18-10-6-7-11-19(18)29-23(21)26-16(2)25-22/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27)
InChIKeyIGOPFPXXSFXGRR-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.11
Rot. Bonds7

About 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 3486879) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID3486879
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1nc(SCC(=O)NC(C)CCc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3OS2/c1-15(12-13-17-8-4-3-5-9-17)24-20(27)14-28-22-21-18-10-6-7-11-19(18)29-23(21)26-16(2)25-22/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27)
InChIKeyIGOPFPXXSFXGRR-UHFFFAOYSA-N
XLogP5.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7906055
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 8577887
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4037440
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 7888226
N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
N-(2-chlorophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383602
2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7145553

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 3486879) is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is Cc1nc(SCC(=O)NC(C)CCc2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is IGOPFPXXSFXGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-15(12-13-17-8-4-3-5-9-17)24-20(27)14-28-22-21-18-10-6-7-11-19(18)29-23(21)26-16(2)25-22/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 425.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 3486879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).