[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

C26H30N4O2S — CID 93117934

IUPAC[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1
InChIInChI=1S/C26H30N4O2S/c1-16-7-10-19-21(15-16)33-25-22(19)24(27-23(28-25)17-8-9-17)29-11-13-30(14-12-29)26(31)18-5-3-4-6-20(18)32-2/h3-6,16-17H,7-15H2,1-2H3/t16-/m1/s1
InChIKeyOIXTYIMVUCUDBX-MRXNPFEDSA-N
MW462.62 g/mol
LogP4.66
Rot. Bonds4

About [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 93117934) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID93117934
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1
InChIInChI=1S/C26H30N4O2S/c1-16-7-10-19-21(15-16)33-25-22(19)24(27-23(28-25)17-8-9-17)29-11-13-30(14-12-29)26(31)18-5-3-4-6-20(18)32-2/h3-6,16-17H,7-15H2,1-2H3/t16-/m1/s1
InChIKeyOIXTYIMVUCUDBX-MRXNPFEDSA-N
XLogP4.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466533
[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-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93117927
cyclopropyl-[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466534
[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799616
1,3-benzodioxol-5-yl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799625
cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799618
(4-butylphenyl)-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799627
(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
(2,4-dimethoxyphenyl)-[4-[7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799663
[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466513

Frequently Asked Questions

What is the IUPAC name of [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 93117934) is [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1.
What is the InChIKey of [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is OIXTYIMVUCUDBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-16-7-10-19-21(15-16)33-25-22(19)24(27-23(28-25)17-8-9-17)29-11-13-30(14-12-29)26(31)18-5-3-4-6-20(18)32-2/h3-6,16-17H,7-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 462.62 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 93117934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).