N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H27N5OS — CID 153311049

IUPACN-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5CNC[C@H]5C4)cc3)sc2n1
InChIInChI=1S/C23H27N5OS/c1-14-2-7-19-20(24)21(30-23(19)27-14)22(29)26-9-8-15-3-5-18(6-4-15)28-12-16-10-25-11-17(16)13-28/h2-7,16-17,25H,8-13,24H2,1H3,(H,26,29)/t16-,17+
InChIKeyIWEJTEIEYIUJGO-CALCHBBNSA-N
MW421.57 g/mol
LogP2.82
Rot. Bonds5

About N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311049) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311049
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5CNC[C@H]5C4)cc3)sc2n1
InChIInChI=1S/C23H27N5OS/c1-14-2-7-19-20(24)21(30-23(19)27-14)22(29)26-9-8-15-3-5-18(6-4-15)28-12-16-10-25-11-17(16)13-28/h2-7,16-17,25H,8-13,24H2,1H3,(H,26,29)/t16-,17+
InChIKeyIWEJTEIEYIUJGO-CALCHBBNSA-N
XLogP2.82
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 153311049) is N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5CNC[C@H]5C4)cc3)sc2n1.
What is the InChIKey of N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IWEJTEIEYIUJGO-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14-2-7-19-20(24)21(30-23(19)27-14)22(29)26-9-8-15-3-5-18(6-4-15)28-12-16-10-25-11-17(16)13-28/h2-7,16-17,25H,8-13,24H2,1H3,(H,26,29)/t16-,17+.
What are the key properties of N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).