trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide

C26H23ClN4OS — CID 165133893

About trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 165133893) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 165133893
• Molecular Formula: C26H23ClN4OS
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.13
• IUPAC Name: trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(NCc2cc3cc(C4CC4)cnc3s2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C26H23ClN4OS/c27-19-3-1-2-16(9-19)22-12-23(22)25(32)31-24-11-20(6-7-28-24)29-14-21-10-17-8-18(15-4-5-15)13-30-26(17)33-21/h1-3,6-11,13,15,22-23H,4-5,12,14H2,(H2,28,29,31,32)/t22-,23+/m1/s1
• InChIKey: IWGHFIHWBXNFIN-PKTZIBPZSA-N
• XLogP: 6.58
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (CID 165133893) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cc3cc(C4CC4)cnc3s2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is IWGHFIHWBXNFIN-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c27-19-3-1-2-16(9-19)22-12-23(22)25(32)31-24-11-20(6-7-28-24)29-14-21-10-17-8-18(15-4-5-15)13-30-26(17)33-21/h1-3,6-11,13,15,22-23H,4-5,12,14H2,(H2,28,29,31,32)/t22-,23+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 475.02 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[(5-cyclopropylthieno[2,3-b]pyridin-2-yl)methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).