[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

C27H34N4O4S — CID 1466513

IUPAC[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
SMILESCCc1nc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C27H34N4O4S/c1-6-22-28-25(23-18-8-7-16(2)13-21(18)36-26(23)29-22)30-9-11-31(12-10-30)27(32)17-14-19(33-3)24(35-5)20(15-17)34-4/h14-16H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyPOZYURJAXYRUTQ-MRXNPFEDSA-N
MW510.66 g/mol
LogP4.37
Rot. Bonds6

About [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

[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 (PubChem CID 1466513) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID1466513
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name[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
SMILESCCc1nc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C27H34N4O4S/c1-6-22-28-25(23-18-8-7-16(2)13-21(18)36-26(23)29-22)30-9-11-31(12-10-30)27(32)17-14-19(33-3)24(35-5)20(15-17)34-4/h14-16H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyPOZYURJAXYRUTQ-MRXNPFEDSA-N
XLogP4.37
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 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]-(3,4,5-trimethoxyphenyl)methanone
CID 1466533
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799666
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
(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
2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102207
2-[2-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102209
[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]-(2-methoxyphenyl)methanone
CID 93117934
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
[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
4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98102201

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1nc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.
What is the InChIKey of [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?
The InChIKey is POZYURJAXYRUTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-6-22-28-25(23-18-8-7-16(2)13-21(18)36-26(23)29-22)30-9-11-31(12-10-30)27(32)17-14-19(33-3)24(35-5)20(15-17)34-4/h14-16H,6-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 510.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 1466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).