(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

C22H28N4OS — CID 7987652

IUPAC(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCOc1cccc([C@H](CNc2nc(C)nc3sc4c(c23)CCCC4)N(C)C)c1
InChIInChI=1S/C22H28N4OS/c1-14-24-21(20-17-10-5-6-11-19(17)28-22(20)25-14)23-13-18(26(2)3)15-8-7-9-16(12-15)27-4/h7-9,12,18H,5-6,10-11,13H2,1-4H3,(H,23,24,25)/t18-/m0/s1
InChIKeyMQGBMOONTGTCQM-SFHVURJKSA-N
MW396.56 g/mol
LogP4.60
Rot. Bonds6

About (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 7987652) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID7987652
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCOc1cccc([C@H](CNc2nc(C)nc3sc4c(c23)CCCC4)N(C)C)c1
InChIInChI=1S/C22H28N4OS/c1-14-24-21(20-17-10-5-6-11-19(17)28-22(20)25-14)23-13-18(26(2)3)15-8-7-9-16(12-15)27-4/h7-9,12,18H,5-6,10-11,13H2,1-4H3,(H,23,24,25)/t18-/m0/s1
InChIKeyMQGBMOONTGTCQM-SFHVURJKSA-N
XLogP4.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine with MolForge

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Related Compounds

(1R)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 9195621
dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
CID 2455281
1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 42909477
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374007
(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 97008522
2-methyl-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4110905
N-[(2-methoxy-3-pyridinyl)methyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826150
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55527655
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613
10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 55828562

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 7987652) is (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is COc1cccc([C@H](CNc2nc(C)nc3sc4c(c23)CCCC4)N(C)C)c1.
What is the InChIKey of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is MQGBMOONTGTCQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-14-24-21(20-17-10-5-6-11-19(17)28-22(20)25-14)23-13-18(26(2)3)15-8-7-9-16(12-15)27-4/h7-9,12,18H,5-6,10-11,13H2,1-4H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 396.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 7987652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).