2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H18ClN3S — CID 103004985

IUPAC2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1nccc1CCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-18-10(6-8-17-18)5-7-16-12-3-2-4-13-11(12)9-14(15)19-13/h6,8-9,12,16H,2-5,7H2,1H3
InChIKeyRYWIYAGKQITHTF-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 103004985) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID103004985
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1nccc1CCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-18-10(6-8-17-18)5-7-16-12-3-2-4-13-11(12)9-14(15)19-13/h6,8-9,12,16H,2-5,7H2,1H3
InChIKeyRYWIYAGKQITHTF-UHFFFAOYSA-N
XLogP3.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690634
2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106414187
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251498
4,4-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-amine
CID 104694248
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252077
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112668507
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-chloro-N-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 103004985) is 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cn1nccc1CCNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RYWIYAGKQITHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-18-10(6-8-17-18)5-7-16-12-3-2-4-13-11(12)9-14(15)19-13/h6,8-9,12,16H,2-5,7H2,1H3.
What are the key properties of 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 295.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 103004985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).