[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C23H28N4OS2 — CID 1466547

IUPAC[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C23H28N4OS2/c1-14(2)20-24-21(19-16-7-6-15(3)13-18(16)30-22(19)25-20)26-8-10-27(11-9-26)23(28)17-5-4-12-29-17/h4-5,12,14-15H,6-11,13H2,1-3H3/t15-/m1/s1
InChIKeyNVPPEHFLRSCGOO-OAHLLOKOSA-N
MW440.64 g/mol
LogP4.96
Rot. Bonds3

About [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 1466547) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID1466547
Molecular FormulaC23H28N4OS2
Molecular Weight440.64 g/mol
Exact Mass440.17
IUPAC Name[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C23H28N4OS2/c1-14(2)20-24-21(19-16-7-6-15(3)13-18(16)30-22(19)25-20)26-8-10-27(11-9-26)23(28)17-5-4-12-29-17/h4-5,12,14-15H,6-11,13H2,1-3H3/t15-/m1/s1
InChIKeyNVPPEHFLRSCGOO-OAHLLOKOSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
(4-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118073
[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 93118213
(2-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118111
1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93118064
(4-butylphenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118137
[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93118016
[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 93118057
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
1-[4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 93117947
1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 93117936
[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42800168

Frequently Asked Questions

What is the IUPAC name of [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 1466547) is [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CC(C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.
What is the InChIKey of [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NVPPEHFLRSCGOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-14(2)20-24-21(19-16-7-6-15(3)13-18(16)30-22(19)25-20)26-8-10-27(11-9-26)23(28)17-5-4-12-29-17/h4-5,12,14-15H,6-11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 440.64 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1466547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).