1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H20F3N5O2S — CID 11272608

IUPAC1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)csc23)cn1
InChIInChI=1S/C27H20F3N5O2S/c1-37-22-10-7-16(12-32-22)20-13-33-25(31)23-21(14-38-24(20)23)15-5-8-18(9-6-15)34-26(36)35-19-4-2-3-17(11-19)27(28,29)30/h2-14H,1H3,(H2,31,33)(H2,34,35,36)
InChIKeyMHXPAFHRYWWCNQ-UHFFFAOYSA-N
MW535.55 g/mol
LogP7.28
Rot. Bonds5

About 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11272608) has the molecular formula C27H20F3N5O2S and a molecular weight of 535.55 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11272608
Molecular FormulaC27H20F3N5O2S
Molecular Weight535.55 g/mol
Exact Mass535.13
IUPAC Name1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)csc23)cn1
InChIInChI=1S/C27H20F3N5O2S/c1-37-22-10-7-16(12-32-22)20-13-33-25(31)23-21(14-38-24(20)23)15-5-8-18(9-6-15)34-26(36)35-19-4-2-3-17(11-19)27(28,29)30/h2-14H,1H3,(H2,31,33)(H2,34,35,36)
InChIKeyMHXPAFHRYWWCNQ-UHFFFAOYSA-N
XLogP7.28
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11272608) is 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)csc23)cn1.
What is the InChIKey of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MHXPAFHRYWWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S/c1-37-22-10-7-16(12-32-22)20-13-33-25(31)23-21(14-38-24(20)23)15-5-8-18(9-6-15)34-26(36)35-19-4-2-3-17(11-19)27(28,29)30/h2-14H,1H3,(H2,31,33)(H2,34,35,36).
What are the key properties of 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 535.55 g/mol, XLogP of 7.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(6-methoxy-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11272608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).