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

C19H24N2O2S — CID 7013660

IUPAC(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)o1
InChIInChI=1S/C19H24N2O2S/c1-10-5-8-13(23-10)16-20-17(22)15-12-7-6-11(19(2,3)4)9-14(12)24-18(15)21-16/h5,8,11,16,21H,6-7,9H2,1-4H3,(H,20,22)/t11-,16+/m0/s1
InChIKeyUTKJMHAAJYVZNS-MEDUHNTESA-N
MW344.48 g/mol
LogP4.65
Rot. Bonds1

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

(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7013660) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7013660
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)o1
InChIInChI=1S/C19H24N2O2S/c1-10-5-8-13(23-10)16-20-17(22)15-12-7-6-11(19(2,3)4)9-14(12)24-18(15)21-16/h5,8,11,16,21H,6-7,9H2,1-4H3,(H,20,22)/t11-,16+/m0/s1
InChIKeyUTKJMHAAJYVZNS-MEDUHNTESA-N
XLogP4.65
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,7S)-7-tert-butyl-2-(5-methylfuran-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

7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3696780
(2S,7S)-7-tert-butyl-2-[5-(4-chlorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523758
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
7-tert-butyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3263547
7-tert-butyl-2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17077587
(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 679132
(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801649
(2R,7R)-7-tert-butyl-2-(2,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1123478
2-[5-(3,5-dichlorophenyl)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 3511136
(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523773
7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23792778

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7013660) is (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)o1.
What is the InChIKey of (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UTKJMHAAJYVZNS-MEDUHNTESA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-10-5-8-13(23-10)16-20-17(22)15-12-7-6-11(19(2,3)4)9-14(12)24-18(15)21-16/h5,8,11,16,21H,6-7,9H2,1-4H3,(H,20,22)/t11-,16+/m0/s1.
What are the key properties of (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 344.48 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).