2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H31N3O3S — CID 46016208

IUPAC2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H31N3O3S/c1-4-11-28-14-16(26)12-25(10-9-15(2)3)13-19-23-21(27)20-17-7-5-6-8-18(17)29-22(20)24-19/h1,15-16,26H,5-14H2,2-3H3,(H,23,24,27)
InChIKeyQNLQDKSNYWBRRM-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.72
Rot. Bonds10

About 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46016208) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46016208
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H31N3O3S/c1-4-11-28-14-16(26)12-25(10-9-15(2)3)13-19-23-21(27)20-17-7-5-6-8-18(17)29-22(20)24-19/h1,15-16,26H,5-14H2,2-3H3,(H,23,24,27)
InChIKeyQNLQDKSNYWBRRM-UHFFFAOYSA-N
XLogP2.72
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016113
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
2-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46016208) is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QNLQDKSNYWBRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-11-28-14-16(26)12-25(10-9-15(2)3)13-19-23-21(27)20-17-7-5-6-8-18(17)29-22(20)24-19/h1,15-16,26H,5-14H2,2-3H3,(H,23,24,27).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46016208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).