N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide

C26H25F2N3O4S — CID 154630056

About N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide

N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide (PubChem CID 154630056) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide
• PubChem CID: 154630056
• Molecular Formula: C26H25F2N3O4S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1=CC=CC(C)(Nc2cc3cc(C(O)c4c(F)c(OC)cc(OC)c4F)sc3cn2)C1
• InChI: InChI=1S/C26H25F2N3O4S/c1-5-21(32)30-15-7-6-8-26(2,12-15)31-20-10-14-9-18(36-19(14)13-29-20)25(33)22-23(27)16(34-3)11-17(35-4)24(22)28/h5-11,13,25,33H,1,12H2,2-4H3,(H,29,31)(H,30,32)
• InChIKey: GSNXWWORQSDBAY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide?

The IUPAC name of N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide (CID 154630056) is N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide?

The canonical SMILES for N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide is C=CC(=O)NC1=CC=CC(C)(Nc2cc3cc(C(O)c4c(F)c(OC)cc(OC)c4F)sc3cn2)C1.

What is the InChIKey of N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide?

The InChIKey is GSNXWWORQSDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-5-21(32)30-15-7-6-8-26(2,12-15)31-20-10-14-9-18(36-19(14)13-29-20)25(33)22-23(27)16(34-3)11-17(35-4)24(22)28/h5-11,13,25,33H,1,12H2,2-4H3,(H,29,31)(H,30,32).

What are the key properties of N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide?

N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide has a molecular weight of 513.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]thieno[2,3-c]pyridin-5-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 154630056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).