[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

C22H23N6O2S+ — CID 144847525

IUPAC[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
SMILESNc1ccc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2C3COC2C3)C4)cc1C=[NH2+]
InChIInChI=1S/C22H22N6O2S/c23-8-12-5-13(2-4-16(12)24)27-20-19-15-3-1-11(6-17(15)31-21(19)26-10-25-20)22(29)28-14-7-18(28)30-9-14/h2,4-5,8,10-11,14,18,23H,1,3,6-7,9,24H2,(H,25,26,27)/p+1/t11-,14?,18?/m0/s1
InChIKeyIVIUAYGBSLESAT-JCDGYTILSA-O
MW435.53 g/mol
LogP1.26
Rot. Bonds4

About [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (PubChem CID 144847525) has the molecular formula C22H23N6O2S+ and a molecular weight of 435.53 g/mol. Its IUPAC name is [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
PubChem CID144847525
Molecular FormulaC22H23N6O2S+
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC Name[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
SMILESNc1ccc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2C3COC2C3)C4)cc1C=[NH2+]
InChIInChI=1S/C22H22N6O2S/c23-8-12-5-13(2-4-16(12)24)27-20-19-15-3-1-11(6-17(15)31-21(19)26-10-25-20)22(29)28-14-7-18(28)30-9-14/h2,4-5,8,10-11,14,18,23H,1,3,6-7,9,24H2,(H,25,26,27)/p+1/t11-,14?,18?/m0/s1
InChIKeyIVIUAYGBSLESAT-JCDGYTILSA-O
XLogP1.26
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium with MolForge

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Related Compounds

[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
2-[4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 123459510
[(3S,5R)-3,5-dimethylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 121414489
azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159981150
[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 163985676
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554302
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
4-[4-(4-amino-3-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-(oxetan-3-yl)butanamide
CID 163851251
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 149053115
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?
The IUPAC name of [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (CID 144847525) is [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.
What is the SMILES notation for [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?
The canonical SMILES for [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is Nc1ccc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2C3COC2C3)C4)cc1C=[NH2+].
What is the InChIKey of [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?
The InChIKey is IVIUAYGBSLESAT-JCDGYTILSA-O. The full InChI is InChI=1S/C22H22N6O2S/c23-8-12-5-13(2-4-16(12)24)27-20-19-15-3-1-11(6-17(15)31-21(19)26-10-25-20)22(29)28-14-7-18(28)30-9-14/h2,4-5,8,10-11,14,18,23H,1,3,6-7,9,24H2,(H,25,26,27)/p+1/t11-,14?,18?/m0/s1.
What are the key properties of [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?
[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium has a molecular weight of 435.53 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is sourced from PubChem (CID 144847525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).