N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide

C17H16N4O2S — CID 911974

IUPACN-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide
SMILESO=CNn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H16N4O2S/c22-10-18-21-16(23)14-12-8-4-5-9-13(12)24-15(14)20-17(21)19-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,18,22)(H,19,20)
InChIKeyMIZHAOBXZNEFPJ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.78
Rot. Bonds4

About N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide

N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide (PubChem CID 911974) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide.

Molecular Properties

Compound NameN-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide
PubChem CID911974
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide
SMILESO=CNn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H16N4O2S/c22-10-18-21-16(23)14-12-8-4-5-9-13(12)24-15(14)20-17(21)19-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,18,22)(H,19,20)
InChIKeyMIZHAOBXZNEFPJ-UHFFFAOYSA-N
XLogP2.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11455901
1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea
CID 10365875
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694709
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
3-[(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2124015
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3705781
4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2030584
N'-[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzohydrazide
CID 1212200
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide?
The IUPAC name of N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide (CID 911974) is N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide.
What is the SMILES notation for N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide?
The canonical SMILES for N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide is O=CNn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide?
The InChIKey is MIZHAOBXZNEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-10-18-21-16(23)14-12-8-4-5-9-13(12)24-15(14)20-17(21)19-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,18,22)(H,19,20).
What are the key properties of N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide?
N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide has a molecular weight of 340.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide is sourced from PubChem (CID 911974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).