5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide

C26H33N7O4S2 — CID 56944876

IUPAC5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide
SMILESCCNc1cc(-c2ccc(NC(=O)NCc3ccc(N)nc3)cc2)sc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C26H33N7O4S2/c1-2-28-21-15-22(38-24(21)25(34)29-9-10-33-11-13-39(36,37)14-12-33)19-4-6-20(7-5-19)32-26(35)31-17-18-3-8-23(27)30-16-18/h3-8,15-16,28H,2,9-14,17H2,1H3,(H2,27,30)(H,29,34)(H2,31,32,35)
InChIKeyJAWXBSQGUJKABF-UHFFFAOYSA-N
MW571.73 g/mol
LogP2.61
Rot. Bonds10

About 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide

5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide (PubChem CID 56944876) has the molecular formula C26H33N7O4S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide
PubChem CID56944876
Molecular FormulaC26H33N7O4S2
Molecular Weight571.73 g/mol
Exact Mass571.20
IUPAC Name5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide
SMILESCCNc1cc(-c2ccc(NC(=O)NCc3ccc(N)nc3)cc2)sc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C26H33N7O4S2/c1-2-28-21-15-22(38-24(21)25(34)29-9-10-33-11-13-39(36,37)14-12-33)19-4-6-20(7-5-19)32-26(35)31-17-18-3-8-23(27)30-16-18/h3-8,15-16,28H,2,9-14,17H2,1H3,(H2,27,30)(H,29,34)(H2,31,32,35)
InChIKeyJAWXBSQGUJKABF-UHFFFAOYSA-N
XLogP2.61
TPSA158.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide?
The IUPAC name of 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide (CID 56944876) is 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide?
The canonical SMILES for 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide is CCNc1cc(-c2ccc(NC(=O)NCc3ccc(N)nc3)cc2)sc1C(=O)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide?
The InChIKey is JAWXBSQGUJKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S2/c1-2-28-21-15-22(38-24(21)25(34)29-9-10-33-11-13-39(36,37)14-12-33)19-4-6-20(7-5-19)32-26(35)31-17-18-3-8-23(27)30-16-18/h3-8,15-16,28H,2,9-14,17H2,1H3,(H2,27,30)(H,29,34)(H2,31,32,35).
What are the key properties of 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide?
5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 2.61, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 56944876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).