2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H35FN4O5S — CID 148577670

IUPAC2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CC=C(c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)CC1
InChIInChI=1S/C34H35FN4O5S/c1-37(2)17-18-43-34(42)39-15-12-24(13-16-39)31-22-28-33(45-31)30(11-14-36-28)44-29-10-9-23(20-27(29)35)19-26(40)21-32(41)38(3)25-7-5-4-6-8-25/h4-12,14,20,22H,13,15-19,21H2,1-3H3
InChIKeyMYCPPATXPRDKQS-UHFFFAOYSA-N
MW630.74 g/mol
LogP6.18
Rot. Bonds11

About 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 148577670) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID148577670
Molecular FormulaC34H35FN4O5S
Molecular Weight630.74 g/mol
Exact Mass630.23
IUPAC Name2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CC=C(c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)CC1
InChIInChI=1S/C34H35FN4O5S/c1-37(2)17-18-43-34(42)39-15-12-24(13-16-39)31-22-28-33(45-31)30(11-14-36-28)44-29-10-9-23(20-27(29)35)19-26(40)21-32(41)38(3)25-7-5-4-6-8-25/h4-12,14,20,22H,13,15-19,21H2,1-3H3
InChIKeyMYCPPATXPRDKQS-UHFFFAOYSA-N
XLogP6.18
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 148577670) is 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(C)CCOC(=O)N1CC=C(c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MYCPPATXPRDKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c1-37(2)17-18-43-34(42)39-15-12-24(13-16-39)31-22-28-33(45-31)30(11-14-36-28)44-29-10-9-23(20-27(29)35)19-26(40)21-32(41)38(3)25-7-5-4-6-8-25/h4-12,14,20,22H,13,15-19,21H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[7-[2-fluoro-4-[4-(N-methylanilino)-2,4-dioxobutyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 148577670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).