3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

C23H28N4OS2 — CID 163747258

IUPAC3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc(-c3cccnc3)cs1)CCCC2
InChIInChI=1S/C23H28N4OS2/c1-3-15(2)25-12-10-20(28)27-23-21(17-8-4-5-9-19(17)30-23)22-26-18(14-29-22)16-7-6-11-24-13-16/h6-7,11,13-15,25H,3-5,8-10,12H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeySOCPNJYSKABBQV-HNNXBMFYSA-N
MW440.64 g/mol
LogP5.53
Rot. Bonds8

About 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (PubChem CID 163747258) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
PubChem CID163747258
Molecular FormulaC23H28N4OS2
Molecular Weight440.64 g/mol
Exact Mass440.17
IUPAC Name3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc(-c3cccnc3)cs1)CCCC2
InChIInChI=1S/C23H28N4OS2/c1-3-15(2)25-12-10-20(28)27-23-21(17-8-4-5-9-19(17)30-23)22-26-18(14-29-22)16-7-6-11-24-13-16/h6-7,11,13-15,25H,3-5,8-10,12H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeySOCPNJYSKABBQV-HNNXBMFYSA-N
XLogP5.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (CID 163747258) is 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc(-c3cccnc3)cs1)CCCC2.
What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The InChIKey is SOCPNJYSKABBQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-3-15(2)25-12-10-20(28)27-23-21(17-8-4-5-9-19(17)30-23)22-26-18(14-29-22)16-7-6-11-24-13-16/h6-7,11,13-15,25H,3-5,8-10,12H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide has a molecular weight of 440.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is sourced from PubChem (CID 163747258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).