(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H25N3OS — CID 7280855

IUPAC(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc[nH]2)N3)C1
InChIInChI=1S/C19H25N3OS/c1-4-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)21-16(22-18)13-6-5-9-20-13/h5-6,9,11,16,20,22H,4,7-8,10H2,1-3H3,(H,21,23)/t11-,16+/m1/s1
InChIKeyRJOQLVBDKJFCIO-BZNIZROVSA-N
MW343.50 g/mol
LogP4.47
Rot. Bonds3

About (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7280855) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7280855
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc[nH]2)N3)C1
InChIInChI=1S/C19H25N3OS/c1-4-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)21-16(22-18)13-6-5-9-20-13/h5-6,9,11,16,20,22H,4,7-8,10H2,1-3H3,(H,21,23)/t11-,16+/m1/s1
InChIKeyRJOQLVBDKJFCIO-BZNIZROVSA-N
XLogP4.47
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
(2R,7S)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276302
(2R,7R)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276301
(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7281096
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3625030
(2S,7R)-2-(2,5-dimethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280859
(2R,7S)-2-(3,5-dibromo-4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280296
(2R,7R)-2-[5-(2-chlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873394

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7280855) is (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc[nH]2)N3)C1.
What is the InChIKey of (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RJOQLVBDKJFCIO-BZNIZROVSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-4-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)21-16(22-18)13-6-5-9-20-13/h5-6,9,11,16,20,22H,4,7-8,10H2,1-3H3,(H,21,23)/t11-,16+/m1/s1.
What are the key properties of (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 343.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7280855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).