(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H31N3O2S — CID 97272056

IUPAC(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(C(=O)c1csc3c1CCCC3)CCN2C
InChIInChI=1S/C21H31N3O2S/c1-3-23-11-10-21(9-8-19(23)25)15-24(13-12-22(21)2)20(26)17-14-27-18-7-5-4-6-16(17)18/h14H,3-13,15H2,1-2H3/t21-/m0/s1
InChIKeySGKGJDPHFAKQRN-NRFANRHFSA-N
MW389.57 g/mol
LogP2.79
Rot. Bonds2

About (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97272056) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97272056
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CC[C@@]2(CCC1=O)CN(C(=O)c1csc3c1CCCC3)CCN2C
InChIInChI=1S/C21H31N3O2S/c1-3-23-11-10-21(9-8-19(23)25)15-24(13-12-22(21)2)20(26)17-14-27-18-7-5-4-6-16(17)18/h14H,3-13,15H2,1-2H3/t21-/m0/s1
InChIKeySGKGJDPHFAKQRN-NRFANRHFSA-N
XLogP2.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-10-ethyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97205404
(6S)-4-(3-chloro-4-methylbenzoyl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97203698
(6R)-10-ethyl-4-(5-methoxyfuran-2-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152716
10-ethyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72884563
10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72854082
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
(6S)-10-(2-hydroxyethyl)-1-methyl-4-(thiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97127731
(6R)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132430
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70707876
(6S)-1,10-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97204101
(6S)-N-(3,4-difluorophenyl)-10-ethyl-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97191054
4-[10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carbonyl]benzonitrile
CID 72845478

Frequently Asked Questions

What is the IUPAC name of (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97272056) is (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1csc3c1CCCC3)CCN2C.
What is the InChIKey of (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is SGKGJDPHFAKQRN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-3-23-11-10-21(9-8-19(23)25)15-24(13-12-22(21)2)20(26)17-14-27-18-7-5-4-6-16(17)18/h14H,3-13,15H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 389.57 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97272056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).