2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile

C17H13N5O2S2 — CID 9334564

IUPAC2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H13N5O2S2/c18-8-9-7-10(22(23)24)5-6-12(9)26-17-20-15(19)14-11-3-1-2-4-13(11)25-16(14)21-17/h5-7H,1-4H2,(H2,19,20,21)
InChIKeyIUNDZUZYQOHQRS-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.08
Rot. Bonds3

About 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile (PubChem CID 9334564) has the molecular formula C17H13N5O2S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
PubChem CID9334564
Molecular FormulaC17H13N5O2S2
Molecular Weight383.46 g/mol
Exact Mass383.05
IUPAC Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H13N5O2S2/c18-8-9-7-10(22(23)24)5-6-12(9)26-17-20-15(19)14-11-3-1-2-4-13(11)25-16(14)21-17/h5-7H,1-4H2,(H2,19,20,21)
InChIKeyIUNDZUZYQOHQRS-UHFFFAOYSA-N
XLogP4.08
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 7492265
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 27925429
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46818051
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51429859
(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
CID 41016150
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile (CID 9334564) is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The InChIKey is IUNDZUZYQOHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S2/c18-8-9-7-10(22(23)24)5-6-12(9)26-17-20-15(19)14-11-3-1-2-4-13(11)25-16(14)21-17/h5-7H,1-4H2,(H2,19,20,21).
What are the key properties of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile has a molecular weight of 383.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 9334564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).