5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide

C26H33N7O3S — CID 11713388

IUPAC5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCNC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C26H33N7O3S/c1-3-33(4-2)12-13-36-20-7-5-6-18(14-20)22-15-21(24(34)30-19-8-9-27-16-19)25(37-22)32-26(35)31-23-17-28-10-11-29-23/h5-7,10-11,14-15,17,19,27H,3-4,8-9,12-13,16H2,1-2H3,(H,30,34)(H2,29,31,32,35)/t19-/m0/s1
InChIKeyOOMLWBGDWVZKAP-IBGZPJMESA-N
MW523.66 g/mol
LogP3.66
Rot. Bonds11

About 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide

5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide (PubChem CID 11713388) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide
PubChem CID11713388
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCNC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C26H33N7O3S/c1-3-33(4-2)12-13-36-20-7-5-6-18(14-20)22-15-21(24(34)30-19-8-9-27-16-19)25(37-22)32-26(35)31-23-17-28-10-11-29-23/h5-7,10-11,14-15,17,19,27H,3-4,8-9,12-13,16H2,1-2H3,(H,30,34)(H2,29,31,32,35)/t19-/m0/s1
InChIKeyOOMLWBGDWVZKAP-IBGZPJMESA-N
XLogP3.66
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide?
The IUPAC name of 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide (CID 11713388) is 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide is CCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCNC3)c(NC(=O)Nc3cnccn3)s2)c1.
What is the InChIKey of 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide?
The InChIKey is OOMLWBGDWVZKAP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-3-33(4-2)12-13-36-20-7-5-6-18(14-20)22-15-21(24(34)30-19-8-9-27-16-19)25(37-22)32-26(35)31-23-17-28-10-11-29-23/h5-7,10-11,14-15,17,19,27H,3-4,8-9,12-13,16H2,1-2H3,(H,30,34)(H2,29,31,32,35)/t19-/m0/s1.
What are the key properties of 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide?
5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)-N-[(3S)-pyrrolidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 11713388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).