[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone

C25H28N2O2S — CID 25499623

IUPAC[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(-c2c(C(=O)N3CCOCC3)c(C)nc3sc4c(c23)CC[C@H](C)C4)c1
InChIInChI=1S/C25H28N2O2S/c1-15-5-4-6-18(13-15)22-21(25(28)27-9-11-29-12-10-27)17(3)26-24-23(22)19-8-7-16(2)14-20(19)30-24/h4-6,13,16H,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyYMHGVUVOPONEEK-INIZCTEOSA-N
MW420.58 g/mol
LogP5.18
Rot. Bonds2

About [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone

[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone (PubChem CID 25499623) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
PubChem CID25499623
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(-c2c(C(=O)N3CCOCC3)c(C)nc3sc4c(c23)CC[C@H](C)C4)c1
InChIInChI=1S/C25H28N2O2S/c1-15-5-4-6-18(13-15)22-21(25(28)27-9-11-29-12-10-27)17(3)26-24-23(22)19-8-7-16(2)14-20(19)30-24/h4-6,13,16H,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyYMHGVUVOPONEEK-INIZCTEOSA-N
XLogP5.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394406
[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 41023542
(7S)-4-(2,3-dimethoxyphenyl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 32952998
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 3212858
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1466767
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
[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
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8928861
[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
(7R)-2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463661

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone (CID 25499623) is [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone is Cc1cccc(-c2c(C(=O)N3CCOCC3)c(C)nc3sc4c(c23)CC[C@H](C)C4)c1.
What is the InChIKey of [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is YMHGVUVOPONEEK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-15-5-4-6-18(13-15)22-21(25(28)27-9-11-29-12-10-27)17(3)26-24-23(22)19-8-7-16(2)14-20(19)30-24/h4-6,13,16H,7-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone?
[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 420.58 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25499623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).