3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

C23H23F2N7OS — CID 25258505

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCCC1Cc2sc(-c3cnc(N)c(-c4nnnn4-c4ccc(OC)c(F)c4F)c3)cc2CCN1
InChIInChI=1S/C23H23F2N7OS/c1-3-14-10-19-12(6-7-27-14)9-18(34-19)13-8-15(22(26)28-11-13)23-29-30-31-32(23)16-4-5-17(33-2)21(25)20(16)24/h4-5,8-9,11,14,27H,3,6-7,10H2,1-2H3,(H2,26,28)
InChIKeySXDSPTWIXBTOHN-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.79
Rot. Bonds5

About 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 25258505) has the molecular formula C23H23F2N7OS and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
PubChem CID25258505
Molecular FormulaC23H23F2N7OS
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCCC1Cc2sc(-c3cnc(N)c(-c4nnnn4-c4ccc(OC)c(F)c4F)c3)cc2CCN1
InChIInChI=1S/C23H23F2N7OS/c1-3-14-10-19-12(6-7-27-14)9-18(34-19)13-8-15(22(26)28-11-13)23-29-30-31-32(23)16-4-5-17(33-2)21(25)20(16)24/h4-5,8-9,11,14,27H,3,6-7,10H2,1-2H3,(H2,26,28)
InChIKeySXDSPTWIXBTOHN-UHFFFAOYSA-N
XLogP3.79
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 25258505) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is CCC1Cc2sc(-c3cnc(N)c(-c4nnnn4-c4ccc(OC)c(F)c4F)c3)cc2CCN1.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The InChIKey is SXDSPTWIXBTOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7OS/c1-3-14-10-19-12(6-7-27-14)9-18(34-19)13-8-15(22(26)28-11-13)23-29-30-31-32(23)16-4-5-17(33-2)21(25)20(16)24/h4-5,8-9,11,14,27H,3,6-7,10H2,1-2H3,(H2,26,28).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine has a molecular weight of 483.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is sourced from PubChem (CID 25258505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).