N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H19N7S — CID 59322592

IUPACN-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc([C@@H](Cc2nn[nH]n2)Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H19N7S/c1-2-6-12(7-3-1)14(10-16-23-25-26-24-16)22-18-17-13-8-4-5-9-15(13)27-19(17)21-11-20-18/h1-3,6-7,11,14H,4-5,8-10H2,(H,20,21,22)(H,23,24,25,26)/t14-/m1/s1
InChIKeyHAGAPGPENQHOKC-CQSZACIVSA-N
MW377.48 g/mol
LogP3.48
Rot. Bonds5

About N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 59322592) has the molecular formula C19H19N7S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID59322592
Molecular FormulaC19H19N7S
Molecular Weight377.48 g/mol
Exact Mass377.14
IUPAC NameN-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc([C@@H](Cc2nn[nH]n2)Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H19N7S/c1-2-6-12(7-3-1)14(10-16-23-25-26-24-16)22-18-17-13-8-4-5-9-15(13)27-19(17)21-11-20-18/h1-3,6-7,11,14H,4-5,8-10H2,(H,20,21,22)(H,23,24,25,26)/t14-/m1/s1
InChIKeyHAGAPGPENQHOKC-CQSZACIVSA-N
XLogP3.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 59322592) is N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ccc([C@@H](Cc2nn[nH]n2)Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HAGAPGPENQHOKC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N7S/c1-2-6-12(7-3-1)14(10-16-23-25-26-24-16)22-18-17-13-8-4-5-9-15(13)27-19(17)21-11-20-18/h1-3,6-7,11,14H,4-5,8-10H2,(H,20,21,22)(H,23,24,25,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 377.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59322592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).