4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine

C16H14ClN3S — CID 62843915

IUPAC4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine
SMILESClc1nnc(NC2CCCc3sccc32)c2ccccc12
InChIInChI=1S/C16H14ClN3S/c17-15-10-4-1-2-5-11(10)16(20-19-15)18-13-6-3-7-14-12(13)8-9-21-14/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,20)
InChIKeyBBRXVZMOQQXSSG-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.83
Rot. Bonds2

About 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine

4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine (PubChem CID 62843915) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine
PubChem CID62843915
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine
SMILESClc1nnc(NC2CCCc3sccc32)c2ccccc12
InChIInChI=1S/C16H14ClN3S/c17-15-10-4-1-2-5-11(10)16(20-19-15)18-13-6-3-7-14-12(13)8-9-21-14/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,20)
InChIKeyBBRXVZMOQQXSSG-UHFFFAOYSA-N
XLogP4.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine
CID 63024131
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
4-chloro-N-cyclopentylphthalazin-1-amine
CID 62140614
6-chloro-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-4-amine
CID 63728708
2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103333485
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one
CID 62842429
6-chloro-4,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazin-3-amine
CID 63271648
6-N,5-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,6-diamine
CID 80824800
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596
N-(2-thiophen-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63445389
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzoxazol-2-amine
CID 62841030
5,6-diethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-triazin-3-amine
CID 105362612

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine?
The IUPAC name of 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine (CID 62843915) is 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine is Clc1nnc(NC2CCCc3sccc32)c2ccccc12.
What is the InChIKey of 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine?
The InChIKey is BBRXVZMOQQXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-15-10-4-1-2-5-11(10)16(20-19-15)18-13-6-3-7-14-12(13)8-9-21-14/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,20).
What are the key properties of 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine?
4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine has a molecular weight of 315.83 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine is sourced from PubChem (CID 62843915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).