Cyp17-IN-1

C18H17FN2S — CID 137635843

IUPAC6-fluoro-2-[(4-methyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
SMILESCC1=C(C=NC=C1)CN2CCC3=C(C2)SC4=C3C=C(C=C4)F
InChIInChI=1S/C18H17FN2S/c1-12-4-6-20-9-13(12)10-21-7-5-15-16-8-14(19)2-3-17(16)22-18(15)11-21/h2-4,6,8-9H,5,7,10-11H2,1H3
InChIKeyATNGVPCHSCNOMP-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.70
Rot. Bonds2

About Cyp17-IN-1

Cyp17-IN-1 (PubChem CID 137635843) has the molecular formula C18H17FN2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound NameCyp17-IN-1
PubChem CID137635843
Molecular FormulaC18H17FN2S
Molecular Weight312.40 g/mol
Exact Mass312.11
IUPAC Name6-fluoro-2-[(4-methyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
SMILESCC1=C(C=NC=C1)CN2CCC3=C(C2)SC4=C3C=C(C=C4)F
InChIInChI=1S/C18H17FN2S/c1-12-4-6-20-9-13(12)10-21-7-5-15-16-8-14(19)2-3-17(16)22-18(15)11-21/h2-4,6,8-9H,5,7,10-11H2,1H3
InChIKeyATNGVPCHSCNOMP-UHFFFAOYSA-N
XLogP3.70
TPSA44.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity393

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
4,4',4'',4'''-(Thiene-2,3,4,5-tetrayl)tetrapyridine
CID 253078
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426

Frequently Asked Questions

What is the IUPAC name of Cyp17-IN-1?
The IUPAC name of Cyp17-IN-1 (CID 137635843) is 6-fluoro-2-[(4-methyl-3-pyridinyl)methyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for Cyp17-IN-1?
The canonical SMILES for Cyp17-IN-1 is CC1=C(C=NC=C1)CN2CCC3=C(C2)SC4=C3C=C(C=C4)F.
What is the InChIKey of Cyp17-IN-1?
The InChIKey is ATNGVPCHSCNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2S/c1-12-4-6-20-9-13(12)10-21-7-5-15-16-8-14(19)2-3-17(16)22-18(15)11-21/h2-4,6,8-9H,5,7,10-11H2,1H3.
What are the key properties of Cyp17-IN-1?
Cyp17-IN-1 has a molecular weight of 312.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cyp17-IN-1 is sourced from PubChem (CID 137635843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).