3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H26ClN5OS — CID 155549477

IUPAC3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
InChIInChI=1S/C22H26ClN5OS/c1-13-3-5-16-19(24)20(30-22(16)27-13)21(29)26-9-7-14-4-6-18(17(23)11-14)28-10-8-15(12-28)25-2/h3-6,11,15,25H,7-10,12,24H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyLVJCIECXNXBMIJ-HNNXBMFYSA-N
MW444.00 g/mol
LogP3.61
Rot. Bonds6

About 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155549477) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155549477
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
InChIInChI=1S/C22H26ClN5OS/c1-13-3-5-16-19(24)20(30-22(16)27-13)21(29)26-9-7-14-4-6-18(17(23)11-14)28-10-8-15(12-28)25-2/h3-6,11,15,25H,7-10,12,24H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyLVJCIECXNXBMIJ-HNNXBMFYSA-N
XLogP3.61
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155549477) is 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1.
What is the InChIKey of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LVJCIECXNXBMIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-13-3-5-16-19(24)20(30-22(16)27-13)21(29)26-9-7-14-4-6-18(17(23)11-14)28-10-8-15(12-28)25-2/h3-6,11,15,25H,7-10,12,24H2,1-2H3,(H,26,29)/t15-/m0/s1.
What are the key properties of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155549477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).