2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C27H33N3O3S2 — CID 4585806

IUPAC2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCCCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H33N3O3S2/c1-2-3-7-18-11-13-19(14-12-18)30-26(32)24-21-9-4-5-10-22(21)35-25(24)29-27(30)34-17-23(31)28-16-20-8-6-15-33-20/h11-14,20H,2-10,15-17H2,1H3,(H,28,31)
InChIKeyWEBQXYMXVUWPLT-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.06
Rot. Bonds9

About 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4585806) has the molecular formula C27H33N3O3S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4585806
Molecular FormulaC27H33N3O3S2
Molecular Weight511.71 g/mol
Exact Mass511.20
IUPAC Name2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCCCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H33N3O3S2/c1-2-3-7-18-11-13-19(14-12-18)30-26(32)24-21-9-4-5-10-22(21)35-25(24)29-27(30)34-17-23(31)28-16-20-8-6-15-33-20/h11-14,20H,2-10,15-17H2,1H3,(H,28,31)
InChIKeyWEBQXYMXVUWPLT-UHFFFAOYSA-N
XLogP5.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 983919
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6915203
N-(oxolan-2-ylmethyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 42888002
N-[[(2R)-oxolan-2-yl]methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7876983
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
N-(cyclopropylmethyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 31489033
2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
CID 7459601
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5001015
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3633296
N-benzyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 35645864
N-cyclopropyl-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2595854
2-[(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5046001

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4585806) is 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is CCCCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WEBQXYMXVUWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S2/c1-2-3-7-18-11-13-19(14-12-18)30-26(32)24-21-9-4-5-10-22(21)35-25(24)29-27(30)34-17-23(31)28-16-20-8-6-15-33-20/h11-14,20H,2-10,15-17H2,1H3,(H,28,31).
What are the key properties of 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 511.71 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-butylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4585806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).