5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

C21H25N3O3S2 — CID 42792258

IUPAC5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1
InChIInChI=1S/C21H25N3O3S2/c1-12(2)10-22-18(25)15-9-8-13(27-15)11-28-21-23-19-17(20(26)24(21)3)14-6-4-5-7-16(14)29-19/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,25)
InChIKeyMMXRVLNCOAVIGX-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.14
Rot. Bonds6

About 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 42792258) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
PubChem CID42792258
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1
InChIInChI=1S/C21H25N3O3S2/c1-12(2)10-22-18(25)15-9-8-13(27-15)11-28-21-23-19-17(20(26)24(21)3)14-6-4-5-7-16(14)29-19/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,25)
InChIKeyMMXRVLNCOAVIGX-UHFFFAOYSA-N
XLogP4.14
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42792268
N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42792267
methyl 5-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2668023
2-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42792270
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
methyl 5-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]furan-2-carboxylate
CID 2560959
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3874138
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The IUPAC name of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 42792258) is 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The canonical SMILES for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is CC(C)CNC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1.
What is the InChIKey of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The InChIKey is MMXRVLNCOAVIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-12(2)10-22-18(25)15-9-8-13(27-15)11-28-21-23-19-17(20(26)24(21)3)14-6-4-5-7-16(14)29-19/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,25).
What are the key properties of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 42792258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).