methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

C21H22N5O2S+ — CID 135756692

IUPACmethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H21N5O2S/c1-26(10-16-22-14-8-4-2-6-12(14)19(27)23-16)11-17-24-20(28)18-13-7-3-5-9-15(13)29-21(18)25-17/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,23,27)(H,24,25,28)/p+1
InChIKeyRSSJRJIGKDGUOS-UHFFFAOYSA-O
MW408.51 g/mol
LogP1.31
Rot. Bonds4

About methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 135756692) has the molecular formula C21H22N5O2S+ and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID135756692
Molecular FormulaC21H22N5O2S+
Molecular Weight408.51 g/mol
Exact Mass408.15
IUPAC Namemethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESC[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H21N5O2S/c1-26(10-16-22-14-8-4-2-6-12(14)19(27)23-16)11-17-24-20(28)18-13-7-3-5-9-15(13)29-21(18)25-17/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,23,27)(H,24,25,28)/p+1
InChIKeyRSSJRJIGKDGUOS-UHFFFAOYSA-O
XLogP1.31
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium with MolForge

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Related Compounds

methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135785215
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8585170
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium
CID 2508396
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium
CID 2690650
11-ethyl-10-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135609265
2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586120
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2417217
2-[[4-(2-methylquinoline-4-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2461886
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium (CID 135756692) is methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is RSSJRJIGKDGUOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O2S/c1-26(10-16-22-14-8-4-2-6-12(14)19(27)23-16)11-17-24-20(28)18-13-7-3-5-9-15(13)29-21(18)25-17/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,22,23,27)(H,24,25,28)/p+1.
What are the key properties of methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium?
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 408.51 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 135756692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).